Receptor
PDB id Resolution Class Description Source Keywords
3T10 1.24 Å EC: 3.6.4.10 HSP90 N-TERMINAL DOMAIN BOUND TO ACP HOMO SAPIENS CHAPERONE ATPASE
Ref.: STRUCTURE INSIGHTS INTO MECHANISMS OF ATP HYDROLYSI ACTIVATION OF HUMAN HEAT-SHOCK PROTEIN 90. ACTA BIOCHIM BIOPHYS SIN V. 44 300 2012 (SHANGHAI)
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACP A:301;
Valid;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
MG A:401;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B7P 1.7 Å EC: 3.6.4.10 STRUCTURE OF HSP90 WITH NMS-E973 INHIBITOR BOUND HOMO SAPIENS ATPASE CHAPERONE ATP-BINDING
Ref.: NMS-E973, A NOVEL SYNTHETIC INHIBITOR OF HSP90 WITH ACTIVITY IN MODELS OF DRUG RESISTANCE TO TARGETED A INCLUDING INTRACRANIAL METASTASES. CLIN.CANCER RES. V. 19 3520 2013
Members (166)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
2 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
3 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
4 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
5 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
6 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
7 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
8 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
9 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
10 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
11 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
12 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
13 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
14 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
15 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
27 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
28 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
29 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
30 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
31 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
32 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
33 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
34 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
35 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
36 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
37 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
38 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
39 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
40 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
41 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
42 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
44 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
45 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
46 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
47 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
48 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
49 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
50 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
51 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
52 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
53 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
54 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
55 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
56 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
57 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
58 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
59 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
60 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
61 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
62 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
63 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
64 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
65 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
66 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
67 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
68 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
69 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
70 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
72 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
73 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
74 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
75 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
76 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
77 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
78 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
79 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
80 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
81 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
82 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
83 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
84 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
85 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
86 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
87 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
88 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
89 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
90 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
91 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
92 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
93 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
94 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
95 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
96 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
97 2YED - ADE C5 H5 N5 c1[nH]c2c(....
98 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
99 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
100 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
101 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
102 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
103 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
104 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
105 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
106 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
107 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
108 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
109 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
110 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
111 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
112 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
113 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
114 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
115 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
116 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
117 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
118 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
119 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
120 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
121 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
122 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
123 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
124 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
125 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
126 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
127 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
128 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
129 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
130 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
131 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
132 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
133 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
134 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
135 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
136 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
137 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
138 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
139 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
140 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
141 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
142 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
143 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
144 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
145 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
146 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
147 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
148 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
149 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
150 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
151 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
152 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
153 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
154 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
155 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
156 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
157 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
158 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
159 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
160 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
161 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
162 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
163 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
164 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
165 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
166 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
70% Homology Family (204)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
2 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
3 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
4 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
5 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
6 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
7 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
8 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
9 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
10 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
11 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
12 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
13 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
14 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
15 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
16 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
17 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
19 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
20 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
21 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
22 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
23 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
24 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
25 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
26 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
27 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
28 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
29 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
30 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
31 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
32 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
33 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
34 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
35 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
36 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
37 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
38 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
39 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
40 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
41 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
42 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
44 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
45 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
46 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
47 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
48 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
49 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
50 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
51 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
52 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
53 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
54 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
55 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
56 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
57 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
58 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
59 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
60 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
61 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
62 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
63 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
64 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
65 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
66 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
67 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
68 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
69 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
70 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
72 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
73 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
74 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
75 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
76 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
77 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
78 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
79 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
80 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
81 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
82 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
83 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
84 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
85 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
86 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
87 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
88 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
89 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
90 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
91 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
92 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
93 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
94 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
95 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
96 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
97 2YED - ADE C5 H5 N5 c1[nH]c2c(....
98 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
99 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
100 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
101 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
102 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
103 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
104 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
105 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
106 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
107 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
108 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
109 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
110 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
111 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
112 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
113 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
114 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
115 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
116 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
117 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
118 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
119 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
120 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
121 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
122 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
123 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
124 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
125 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
126 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
127 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
128 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
129 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
130 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
131 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
132 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
133 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
134 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
135 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
136 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
137 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
138 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
139 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
140 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
141 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
142 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
143 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
144 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
145 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
146 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
147 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
148 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
149 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
150 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
151 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
152 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
153 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
154 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
155 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
156 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
157 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
158 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
159 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
160 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
161 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
162 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
163 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
164 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
165 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
166 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
167 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
168 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
169 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
170 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
171 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
172 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
173 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
174 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
175 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
176 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
177 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
178 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
179 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
180 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
181 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
182 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
183 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
184 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
185 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
186 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
187 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
188 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
189 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
190 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
191 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
192 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
193 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
194 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
195 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
196 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
197 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
198 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
199 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
200 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
201 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
202 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
203 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
204 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (215)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
3 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
5 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
8 2GFD Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
9 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
10 2QFO Ki = 18 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
11 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
12 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
13 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
14 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
15 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
16 3EKR Ki = 2.8 uM PY9 C18 H19 N O3 Cc1ccccc1[....
17 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
18 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
19 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
20 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
21 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
22 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
23 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
24 1UY8 ic50 = 75 uM PU5 C17 H21 N5 O CCCCn1c(nc....
25 3T10 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
26 4CWR Ki = 0.005 uM HAJ C17 H12 F N5 O2 c1cc2c(c(c....
27 3EKO Ki = 0.2 uM PYU C11 H9 N O4 c1ccn(c1)C....
28 4XIP Ki = 235 nM 40W C18 H20 N2 O2 Cc1cn(c2c1....
29 1UYE ic50 > 200 uM PU9 C20 H22 Cl N5 O3 COc1cc(c(c....
30 4O07 Ki = 0.042 uM FGH C27 H35 N3 O2 CC(C)Cc1cc....
31 2JJC - LGA C4 H5 N3 c1cnc(nc1)....
32 2YI5 Kd = 39 nM YI5 C16 H13 Cl N2 O4 S COc1ccc(cc....
33 1UY9 ic50 = 15.3 uM PU6 C17 H19 N5 O2 CCCCn1c(nc....
34 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
35 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
36 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
37 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
38 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
39 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
40 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
41 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
42 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
43 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
44 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
45 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
46 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
47 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
48 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
49 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
50 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
52 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
53 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
54 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
55 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
56 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
57 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
58 3HEK Ki = 3.5 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
59 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
60 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
61 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
62 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
63 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
64 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
65 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
66 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
67 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
68 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
69 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
70 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
71 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
72 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
73 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
74 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
75 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
76 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
77 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
78 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
79 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
80 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
81 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
82 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
83 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
84 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
85 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
86 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
87 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
88 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
89 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
91 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
92 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
93 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
94 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
95 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
96 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
97 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
98 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
99 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
100 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
101 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
102 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
103 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
104 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
105 2YED - ADE C5 H5 N5 c1[nH]c2c(....
106 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
107 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
108 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
109 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
110 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
111 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
112 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
113 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
114 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
115 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
116 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
117 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
118 3QDD ic50 = 5.1 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
119 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
120 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
121 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
122 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
123 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
124 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
125 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
126 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
127 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
128 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
129 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
130 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
131 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
132 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
133 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
135 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
136 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
137 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
138 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
139 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
140 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
141 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
142 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
143 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
144 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
145 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
146 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
147 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
148 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
149 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
150 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
151 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
152 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
153 4NH7 Ki = 4 nM HIE C23 H27 F3 N4 O3 CC1(Cc2c(c....
154 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
155 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
156 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
157 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
158 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
159 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
160 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
161 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
162 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
163 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
164 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
165 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
166 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
167 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
168 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
169 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
170 4EGK ic50 = 40 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
171 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
172 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
173 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
174 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
175 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
176 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
177 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
178 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
179 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
180 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
181 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
182 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
183 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
184 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
185 2VW5 Ki = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
186 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
187 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
188 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
189 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
190 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
191 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
192 2FXS Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
193 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
194 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
195 2XD6 ic50 = 0.011 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
196 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
197 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
198 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
199 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
200 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
201 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
202 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
203 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
204 2YGF Kd = 12 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
205 2VWC Ki = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
206 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
207 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
208 2YGE Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
209 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
210 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
211 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
212 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
214 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
215 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACP; Similar ligands found: 351
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 BA3 0.833333 0.945205
5 AP5 0.821918 0.945205
6 ADP 0.821918 0.972222
7 B4P 0.821918 0.945205
8 AN2 0.810811 0.958904
9 AP2 0.808219 0.986301
10 A12 0.808219 0.986301
11 M33 0.8 0.932432
12 ATP 0.789474 0.972222
13 5FA 0.779221 0.972222
14 AQP 0.779221 0.972222
15 AR6 0.779221 0.945205
16 APR 0.779221 0.945205
17 AGS 0.769231 0.921053
18 SAP 0.769231 0.921053
19 AD9 0.769231 0.945946
20 A 0.763889 0.944444
21 AMP 0.763889 0.944444
22 APC 0.75641 0.986301
23 CA0 0.753247 0.92
24 ADX 0.753247 0.851852
25 ANP 0.75 0.945946
26 50T 0.74359 0.932432
27 PRX 0.734177 0.87013
28 ABM 0.733333 0.893333
29 ATF 0.731707 0.933333
30 AMP MG 0.72 0.868421
31 SRA 0.706667 0.894737
32 A22 0.705882 0.958904
33 RBY 0.703704 0.959459
34 ADV 0.703704 0.959459
35 5AL 0.698795 0.906667
36 ADQ 0.689655 0.92
37 A1R 0.689655 0.909091
38 AU1 0.6875 0.945946
39 ADP MG 0.6875 0.881579
40 TAT 0.686747 0.933333
41 SRP 0.682353 0.907895
42 BEF ADP 0.679012 0.858974
43 ADP BEF 0.679012 0.858974
44 OAD 0.674157 0.92
45 4TC 0.673469 0.922078
46 4AD 0.670455 0.921053
47 AMO 0.670455 0.933333
48 00A 0.662921 0.860759
49 ADP PO3 0.662651 0.917808
50 3OD 0.659341 0.92
51 BIS 0.659341 0.909091
52 25A 0.659091 0.945205
53 8QN 0.659091 0.906667
54 5SV 0.659091 0.82716
55 OOB 0.659091 0.906667
56 ATP MG 0.654762 0.881579
57 SON 0.654321 0.933333
58 25L 0.652174 0.958904
59 PAJ 0.651685 0.8625
60 DLL 0.644444 0.906667
61 AHX 0.644444 0.897436
62 TXA 0.641304 0.907895
63 3UK 0.637363 0.894737
64 ADP ALF 0.632184 0.848101
65 ALF ADP 0.632184 0.848101
66 WAQ 0.630435 0.884615
67 LAD 0.630435 0.8625
68 PR8 0.630435 0.851852
69 MAP 0.629214 0.921053
70 GAP 0.627907 0.87013
71 ANP MG 0.625 0.871795
72 ADP VO4 0.625 0.906667
73 VO4 ADP 0.625 0.906667
74 ME8 0.623656 0.841463
75 PTJ 0.623656 0.873418
76 NB8 0.623656 0.897436
77 1ZZ 0.623656 0.819277
78 FYA 0.623656 0.906667
79 UP5 0.62 0.896104
80 G3A 0.618557 0.897436
81 AFH 0.612245 0.886076
82 G5P 0.612245 0.897436
83 9SN 0.610526 0.85
84 GTA 0.606061 0.864198
85 YAP 0.604167 0.896104
86 FA5 0.604167 0.907895
87 TXD 0.60396 0.884615
88 XAH 0.597938 0.841463
89 XYA 0.597222 0.821918
90 ADN 0.597222 0.821918
91 RAB 0.597222 0.821918
92 48N 0.594059 0.897436
93 DAL AMP 0.593407 0.881579
94 2A5 0.593023 0.92
95 AOC 0.592593 0.8
96 4UV 0.591837 0.871795
97 NAI 0.588235 0.884615
98 NXX 0.588235 0.907895
99 NAX 0.588235 0.875
100 DND 0.588235 0.907895
101 6V0 0.588235 0.873418
102 ATR 0.586207 0.944444
103 PAP 0.586207 0.958333
104 ADP BMA 0.585106 0.894737
105 LAQ 0.584158 0.819277
106 5AS 0.583333 0.761364
107 TXE 0.582524 0.884615
108 OMR 0.582524 0.831325
109 5N5 0.581081 0.797297
110 4UU 0.58 0.871795
111 A A 0.578947 0.918919
112 7D3 0.578313 0.881579
113 AP0 0.576923 0.873418
114 A4D 0.573333 0.797297
115 5CD 0.573333 0.783784
116 JB6 0.572917 0.884615
117 4UW 0.572816 0.839506
118 A4P 0.571429 0.823529
119 CNA 0.570093 0.907895
120 7D4 0.569767 0.881579
121 ITT 0.569767 0.917808
122 A2R 0.565217 0.958904
123 M2T 0.564103 0.716049
124 YLP 0.563107 0.821429
125 139 0.560748 0.851852
126 ADJ 0.560748 0.831325
127 T5A 0.560748 0.843373
128 TAD 0.558824 0.910256
129 ATP A A A 0.555556 0.905405
130 A3P 0.552941 0.944444
131 TYM 0.552381 0.907895
132 IOT 0.551402 0.833333
133 EP4 0.551282 0.734177
134 MYR AMP 0.55102 0.797619
135 7D5 0.55 0.855263
136 A3D 0.54955 0.894737
137 GCP 0.548387 0.922078
138 YLC 0.54717 0.841463
139 YLB 0.54717 0.821429
140 UPA 0.54717 0.884615
141 NAD 0.545455 0.906667
142 COD 0.545455 0.813953
143 G5A 0.544444 0.781609
144 DTA 0.544304 0.766234
145 3DH 0.54321 0.753247
146 DZD 0.540541 0.910256
147 AHZ 0.538462 0.797619
148 MTA 0.5375 0.753247
149 3AM 0.536585 0.90411
150 A2P 0.534884 0.930556
151 TYR AMP 0.534653 0.858974
152 AR6 AR6 0.533981 0.893333
153 6AD 0.532609 0.886076
154 PPS 0.532609 0.851852
155 YLA 0.53211 0.821429
156 AMP DBH 0.529412 0.87013
157 AYB 0.527273 0.811765
158 A5A 0.526882 0.788235
159 TSB 0.526316 0.8
160 6RE 0.52381 0.7625
161 S4M 0.523256 0.670455
162 SSA 0.521277 0.802326
163 NA7 0.520408 0.959459
164 7MD 0.519231 0.864198
165 LPA AMP 0.518868 0.797619
166 BTX 0.517857 0.843373
167 NAE 0.517241 0.871795
168 52H 0.515789 0.761364
169 54H 0.515789 0.770115
170 VMS 0.515789 0.770115
171 BT5 0.513274 0.833333
172 NAQ 0.512821 0.85
173 ZAS 0.511905 0.746835
174 J7C 0.511628 0.772152
175 A3N 0.511628 0.766234
176 IMO 0.511628 0.90411
177 AV2 0.510638 0.893333
178 53H 0.510417 0.761364
179 5CA 0.510417 0.802326
180 ARU 0.510204 0.839506
181 ARG AMP 0.509434 0.831325
182 ALF ADP 3PG 0.509259 0.839506
183 AF3 ADP 3PG 0.509259 0.839506
184 LA8 ALF 3PG 0.509259 0.839506
185 M24 0.508621 0.829268
186 ZID 0.508475 0.894737
187 2AM 0.506024 0.917808
188 V3L 0.505376 0.945205
189 3AT 0.505376 0.972222
190 AVV 0.505155 0.897436
191 MAO 0.5 0.761905
192 LSS 0.5 0.764045
193 NSS 0.5 0.802326
194 DSZ 0.5 0.802326
195 EAD 0.5 0.851852
196 DSH 0.5 0.728395
197 P5A 0.5 0.747253
198 YLY 0.495726 0.811765
199 NVA LMS 0.494949 0.744444
200 5X8 0.494505 0.766234
201 DAT 0.494505 0.906667
202 7MC 0.490909 0.843373
203 LEU LMS 0.49 0.744444
204 SMM 0.489583 0.689655
205 SAM 0.489362 0.694118
206 DTP 0.489362 0.906667
207 7DD 0.488889 0.958333
208 GJV 0.488636 0.753086
209 OVE 0.488372 0.881579
210 5AD 0.486842 0.726027
211 KAA 0.485149 0.755556
212 GSU 0.485149 0.781609
213 P1H 0.483871 0.831325
214 NDE 0.483871 0.907895
215 N0B 0.483333 0.821429
216 A3G 0.482759 0.802632
217 NAD IBO 0.482456 0.848101
218 NAJ PZO 0.478632 0.82716
219 4TA 0.478261 0.809524
220 SFG 0.478261 0.753247
221 YSA 0.47619 0.781609
222 FB0 0.47619 0.827586
223 NDC 0.47619 0.85
224 7DT 0.473118 0.958333
225 A7D 0.472527 0.779221
226 NJP 0.469565 0.921053
227 FDA 0.46875 0.835294
228 A5D 0.468085 0.766234
229 SA8 0.468085 0.710843
230 MHZ 0.467391 0.701149
231 71V 0.466667 0.884615
232 0WD 0.465517 0.897436
233 G A A A 0.465517 0.85
234 6FA 0.465116 0.843373
235 GGZ 0.464646 0.804878
236 SAH 0.463158 0.746835
237 6C6 0.463158 0.883117
238 SAI 0.463158 0.7375
239 NAJ PYZ 0.46281 0.829268
240 Y3J 0.4625 0.706667
241 7D7 0.461538 0.723684
242 TXP 0.46087 0.897436
243 PO4 PO4 A A A A PO4 0.460784 0.878378
244 S7M 0.459184 0.694118
245 AMP NAD 0.459016 0.858974
246 6IA 0.458333 0.839506
247 DDS 0.458333 0.855263
248 FAD 0.458015 0.853659
249 SFD 0.458015 0.736842
250 FAS 0.458015 0.853659
251 ODP 0.456897 0.886076
252 A3S 0.456522 0.813333
253 7C5 0.453704 0.797468
254 AAT 0.453608 0.710843
255 EEM 0.453608 0.694118
256 RGT 0.45283 0.933333
257 NPW 0.452174 0.8875
258 NDP 0.452174 0.897436
259 FAY 0.451852 0.864198
260 PGS 0.451613 0.860759
261 D5M 0.449438 0.88
262 DA 0.449438 0.88
263 NEC 0.449438 0.727273
264 U A G G 0.449153 0.860759
265 2SA 0.44898 0.933333
266 NIA 0.448276 0.802469
267 NZQ 0.448276 0.910256
268 A U 0.447368 0.848101
269 A3T 0.446809 0.8
270 A A A 0.446602 0.906667
271 128 0.446429 0.758621
272 6K6 0.445545 0.905405
273 GEK 0.445545 0.740741
274 4YB 0.445455 0.764045
275 AAM 0.444444 0.944444
276 FNK 0.444444 0.806818
277 62F 0.444444 0.864198
278 Z5A 0.443548 0.761364
279 WSA 0.442478 0.790698
280 AMZ 0.44186 0.891892
281 C2R 0.44186 0.88
282 12D 0.441441 0.767442
283 XNP 0.440678 0.851852
284 RFL 0.437956 0.823529
285 N6P 0.436893 0.890411
286 62X 0.436893 0.670455
287 AIR 0.433735 0.876712
288 PLP AAD 0.433333 0.725275
289 GP3 0.43299 0.897436
290 A6D 0.432692 0.705882
291 V1N 0.431193 0.893333
292 649 0.429825 0.747253
293 GP2 0.428571 0.910256
294 NA0 0.428571 0.907895
295 GDP 0.428571 0.896104
296 0UM 0.427184 0.702381
297 DCA 0.42623 0.825581
298 ETB 0.42623 0.835294
299 GNH 0.424242 0.884615
300 NAP 0.424 0.92
301 PUA 0.422764 0.8625
302 APU 0.422414 0.871795
303 101 0.422222 0.855263
304 3AD 0.421687 0.808219
305 FA9 0.42069 0.865854
306 TAP 0.420635 0.884615
307 TM1 0.420561 0.755814
308 P5F 0.41958 0.825581
309 0T1 0.419355 0.825581
310 COA 0.419355 0.825581
311 K15 0.419048 0.686047
312 7RP 0.417582 0.902778
313 S8M 0.417476 0.7625
314 NHD 0.416667 0.881579
315 GTP 0.415842 0.896104
316 FCX 0.414062 0.797753
317 F2N 0.413793 0.816092
318 AS 0.413043 0.835443
319 7RA 0.413043 0.931507
320 G1R 0.411765 0.884615
321 SXZ 0.411215 0.714286
322 QQY 0.411111 0.794872
323 ACK 0.411111 0.837838
324 AMX 0.409449 0.835294
325 30N 0.409449 0.755319
326 CAO 0.409449 0.797753
327 J7V 0.409449 0.813953
328 COS 0.409449 0.806818
329 1DG 0.409449 0.897436
330 DG1 0.409449 0.897436
331 NAD BBN 0.408759 0.821429
332 8BR 0.408602 0.883117
333 GNP 0.407767 0.873418
334 GSP 0.407767 0.851852
335 D3Y 0.407767 0.792208
336 G2P 0.407767 0.910256
337 CC5 0.407407 0.819444
338 KB1 0.407407 0.702381
339 N01 0.406504 0.881579
340 CMX 0.40625 0.825581
341 SCO 0.40625 0.825581
342 CMP 0.404255 0.876712
343 2BA 0.404255 0.890411
344 ACO 0.403101 0.797753
345 FAM 0.403101 0.806818
346 NAD CJ3 0.402878 0.793103
347 2VA 0.402062 0.779221
348 3NZ 0.401869 0.78481
349 26A 0.4 0.74359
350 HAX 0.4 0.806818
351 QQX 0.4 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B7P; Ligand: 9UN; Similar sites found: 213
This union binding pocket(no: 1) in the query (biounit: 4b7p.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZGM 32M 0.01334 0.4581 None
2 5N8V KZZ 0.006045 0.45792 None
3 2D6M LBT 0.01024 0.4497 None
4 5TVI MYR 0.03392 0.44365 None
5 4IBF 1D5 0.008056 0.43852 None
6 3N7S 3N7 0.01987 0.43776 None
7 2YMZ LAT 0.009551 0.43226 None
8 3BRN SRO 0.04813 0.41404 None
9 5X4Q 7Z6 0.02864 0.41395 None
10 4XB4 45D 0.01274 0.40959 None
11 4NB5 2JT 0.02147 0.40753 None
12 3SAO NKN 0.04539 0.4068 None
13 1CEB AMH 0.03045 0.40176 None
14 5T7I LAT NAG GAL 0.02357 0.43186 1.29032
15 1ZXM ANP 0.00006971 0.494 1.30435
16 3IB1 IMN 0.01358 0.4434 1.30435
17 3W68 VIV 0.009873 0.41457 1.30435
18 5UGW GSH 0.006787 0.46266 1.71429
19 1XZ3 ICF 0.004599 0.48324 1.72414
20 1VMK GUN 0.02137 0.43567 1.73913
21 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02401 0.42548 1.73913
22 4CSD MFU 0.04265 0.41655 1.73913
23 3QRC SCR 0.02188 0.44445 1.91083
24 2HFN FMN 0.009873 0.42692 1.96078
25 2YJD YJD 0.002937 0.4564 2.17391
26 1YYE 196 0.003565 0.45638 2.17391
27 3OLL EST 0.004181 0.44883 2.17391
28 2PIE GLU LEU LYS TPO GLU ARG TYR 0.01513 0.44383 2.17391
29 1U3R 338 0.006025 0.43731 2.17391
30 4X5S AZM 0.01938 0.43386 2.17391
31 4J24 EST 0.01301 0.43174 2.17391
32 3CHT 4NB 0.02512 0.43101 2.17391
33 4J26 EST 0.01979 0.42231 2.17391
34 1I0B PEL 0.02422 0.41711 2.17391
35 4DK7 0KS 0.01454 0.41562 2.17391
36 2VF7 ADP 0.04709 0.40264 2.17391
37 5IXK 6EW 0.01929 0.40687 2.19298
38 3EHH ADP 0.003729 0.46924 2.29358
39 3WUR O4B 0.01668 0.42178 2.33918
40 1VAY AZA 0.02812 0.42759 2.6087
41 5VRH OLB 0.03769 0.42117 2.6087
42 3U3U EAH 0.01444 0.41575 2.6087
43 4RKK GLC GLC GLC GLC GLC GLC 0.02527 0.41337 2.6087
44 4R43 GDP 0.0482 0.4054 2.6087
45 5DXT 5H5 0.02981 0.40071 2.6087
46 1Q1Y BB2 0.04267 0.40173 2.6178
47 4OFG PCG 0.01627 0.42671 2.77778
48 3LN9 FLC 0.004394 0.48593 2.8777
49 2Z77 HE7 0.01512 0.41182 2.8777
50 5XQL C2E 0.01184 0.46307 3.04348
51 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01028 0.4512 3.04348
52 1XMY ROL 0.02016 0.42961 3.04348
53 4NRT 2NG 0.03075 0.42842 3.04348
54 1XM4 PIL 0.02789 0.41455 3.04348
55 5AHS COA 0.02982 0.4097 3.04348
56 3G58 988 0.04104 0.40915 3.04348
57 1XMU ROF 0.03623 0.40537 3.04348
58 5EDL VIB 0.03502 0.41285 3.04569
59 2EUG URA 0.0247 0.41813 3.05677
60 4USI AKG 0.009364 0.45704 3.24675
61 4PL9 ADP 0.00005868 0.55243 3.27869
62 1KZN CBN 0.00004111 0.53632 3.41463
63 1Q19 SSC 0.0435 0.4144 3.47826
64 3JZB 4HY 0.01053 0.4006 3.47826
65 3E3U NVC 0.03632 0.40532 3.5533
66 1Y2F WAI 0.03047 0.422 3.59712
67 1EPB REA 0.03277 0.40449 3.65854
68 1I58 ADP 0.0002442 0.51496 3.7037
69 1I58 ACP 0.0002246 0.49237 3.7037
70 5OCA 9QZ 0.000674 0.53844 3.91304
71 3FAL REA 0.006096 0.44463 3.91304
72 5X7Q ACR 0.02523 0.44184 3.91304
73 5JSP DQY 0.02009 0.43593 3.91304
74 2O1O RIS 0.03866 0.41931 3.91304
75 3B6C SDN 0.04723 0.41314 3.91304
76 4UZI IMD 0.02342 0.41099 3.91304
77 4JZX 476 0.02651 0.4091 3.91304
78 4OAR 2S0 0.02023 0.4059 3.91304
79 4J25 OGA 0.02161 0.42797 3.93013
80 3A0T ADP 0.0001531 0.50931 3.94737
81 4R29 SAM 0.01511 0.4364 4.01786
82 3DBX PLM 0.01749 0.42509 4.0404
83 5C9J STE 0.02559 0.40111 4.0404
84 4YMU ARG 0.04957 0.41315 4.09091
85 1U0A BGC BGC BGC BGC 0.03582 0.40255 4.20561
86 2HHP FLC 0.00007639 0.55431 4.34783
87 1KIJ NOV 0.002194 0.45085 4.34783
88 2ZKJ ADP 0.0003939 0.43118 4.34783
89 4GJY OGA 0.03885 0.4176 4.34783
90 4DOE CT3 0.03292 0.41079 4.34783
91 3SDV 911 0.03587 0.4056 4.34783
92 3NZ1 3NY 0.04916 0.40344 4.34783
93 2PX8 MGT 0.04612 0.40312 4.34783
94 1GKZ ADP 0.0002214 0.50173 4.78261
95 3CV2 COA 0.03565 0.42485 4.78261
96 5IDM ANP 0.00000732 0.57803 5.02793
97 4MGA 27L 0.002899 0.48644 5.21739
98 4TV1 36M 0.004537 0.46977 5.21739
99 5DXE EST 0.00272 0.46229 5.21739
100 3UUD EST 0.002779 0.46182 5.21739
101 2QA8 GEN 0.003092 0.45949 5.21739
102 5HYR EST 0.003107 0.45938 5.21739
103 4TUZ 36J 0.00558 0.45072 5.21739
104 4MGD 27N 0.006079 0.44469 5.21739
105 1M2Z BOG 0.02847 0.44409 5.21739
106 4MG8 27J 0.007741 0.4394 5.21739
107 4WOE ADP 0.01957 0.43424 5.21739
108 4MGB XDH 0.007027 0.43408 5.21739
109 2QZO KN1 0.006287 0.43293 5.21739
110 5DXG EST 0.01629 0.42669 5.21739
111 4MG9 27K 0.02776 0.42611 5.21739
112 2BJ4 OHT 0.007585 0.4258 5.21739
113 1M2Z DEX 0.008252 0.4241 5.21739
114 5DX3 EST 0.01953 0.4226 5.21739
115 1NHZ 486 0.009455 0.42134 5.21739
116 2Q1H AS4 0.01315 0.41769 5.21739
117 3RLF MAL 0.03486 0.41663 5.21739
118 3S5W ONH 0.04284 0.41414 5.21739
119 5G5W R8C 0.00581 0.41377 5.21739
120 3RY9 1CA 0.01981 0.41223 5.21739
121 4MG7 27H 0.0231 0.40898 5.21739
122 3UUA 0CZ 0.04654 0.40622 5.21739
123 5CJF 520 0.04808 0.40216 5.21739
124 1SLT NDG GAL 0.04296 0.40877 5.22388
125 4DSU BZI 0.04068 0.4163 5.29101
126 3DFR MTX 0.01762 0.42492 5.55556
127 5EY0 GTP 0.02518 0.42049 5.65217
128 5LX9 OLB 0.02576 0.41294 5.65217
129 4P8O 883 0.000021 0.59032 5.88235
130 4K79 GAL A2G 0.0364 0.41951 5.90909
131 1ID0 ANP 0.0009769 0.48966 5.92105
132 4ZU4 4TG 0.0126 0.42515 6.08108
133 4RW3 TDA