Receptor
PDB id Resolution Class Description Source Keywords
3T0Z 2.19 Å EC: 3.6.4.10 HSP90 N-TERMINAL DOMAIN BOUND TO ATP 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
ATP A:301;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 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: ATP; Similar ligands found: 404
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 AQP 0.985507 1
3 5FA 0.985507 1
4 B4P 0.927536 0.971831
5 AP5 0.927536 0.971831
6 BA3 0.913043 0.971831
7 ADP 0.9 1
8 A2D 0.884058 0.971831
9 SAP 0.84 0.945946
10 AGS 0.84 0.945946
11 AN2 0.810811 0.985915
12 25L 0.809524 0.985915
13 APR 0.802632 0.971831
14 AR6 0.802632 0.971831
15 M33 0.8 0.958333
16 TAT 0.794872 0.958904
17 ACQ 0.794872 0.972222
18 AD9 0.792208 0.972222
19 ACP 0.789474 0.972222
20 A 0.788732 0.971429
21 AMP 0.788732 0.971429
22 ANP 0.772152 0.972222
23 ADX 0.753247 0.873418
24 CA0 0.753247 0.945205
25 A22 0.746988 0.985915
26 50T 0.74359 0.958333
27 APC 0.734177 0.958904
28 PRX 0.734177 0.893333
29 ABM 0.733333 0.917808
30 ATF 0.731707 0.958904
31 ITT 0.730769 0.943662
32 7D4 0.730769 0.905405
33 ADQ 0.729412 0.945205
34 AMP MG 0.72 0.891892
35 AP2 0.714286 0.958904
36 A12 0.714286 0.958904
37 A1R 0.709302 0.907895
38 SRA 0.706667 0.918919
39 5AL 0.698795 0.931507
40 OAD 0.693182 0.945205
41 ADP MG 0.6875 0.905405
42 AU1 0.6875 0.972222
43 SRP 0.682353 0.906667
44 G5P 0.680851 0.921053
45 BEF ADP 0.679012 0.881579
46 ADP BEF 0.679012 0.881579
47 25A 0.678161 0.971831
48 3OD 0.677778 0.945205
49 4AD 0.670455 0.92
50 G3A 0.670213 0.921053
51 00A 0.662921 0.883117
52 ADV 0.662651 0.932432
53 ADP PO3 0.662651 0.943662
54 RBY 0.662651 0.932432
55 BIS 0.659341 0.933333
56 5SV 0.659091 0.848101
57 8QN 0.659091 0.931507
58 OOB 0.659091 0.931507
59 GTA 0.65625 0.886076
60 ATP MG 0.654762 0.905405
61 UP5 0.653061 0.92
62 AMO 0.651685 0.932432
63 PAJ 0.651685 0.884615
64 2A5 0.650602 0.918919
65 MAP 0.647727 0.945946
66 3AT 0.647059 0.971831
67 AHX 0.644444 0.896104
68 DLL 0.644444 0.931507
69 PAP 0.642857 0.985714
70 ATR 0.642857 0.971429
71 PTJ 0.641304 0.896104
72 7D3 0.6375 0.905405
73 3UK 0.637363 0.918919
74 SON 0.634146 0.932432
75 A4P 0.633663 0.843373
76 ALF ADP 0.632184 0.87013
77 ADP ALF 0.632184 0.87013
78 LAD 0.630435 0.860759
79 WAQ 0.630435 0.883117
80 PR8 0.630435 0.85
81 AFH 0.628866 0.884615
82 DTP 0.627907 0.905405
83 GAP 0.627907 0.893333
84 ANP MG 0.625 0.894737
85 VO4 ADP 0.625 0.931507
86 ADP VO4 0.625 0.931507
87 1ZZ 0.623656 0.839506
88 TXA 0.623656 0.932432
89 FYA 0.623656 0.905405
90 ME8 0.623656 0.839506
91 NB8 0.623656 0.896104
92 T5A 0.621359 0.841463
93 RAB 0.619718 0.84507
94 ADN 0.619718 0.84507
95 XYA 0.619718 0.84507
96 9SN 0.610526 0.871795
97 48N 0.61 0.896104
98 AP0 0.607843 0.896104
99 FA5 0.604167 0.906667
100 YAP 0.604167 0.894737
101 TXD 0.60396 0.907895
102 6V0 0.60396 0.896104
103 NXX 0.60396 0.932432
104 NAI 0.60396 0.907895
105 DND 0.60396 0.932432
106 NAX 0.60396 0.873418
107 ADP BMA 0.602151 0.918919
108 A2R 0.6 0.985915
109 OMR 0.598039 0.851852
110 TXE 0.598039 0.907895
111 XAH 0.597938 0.839506
112 DAL AMP 0.593407 0.905405
113 7DT 0.593023 0.985714
114 AOC 0.592593 0.821918
115 4UV 0.591837 0.894737
116 DDS 0.590909 0.878378
117 139 0.590476 0.873418
118 CNA 0.584906 0.932432
119 6AD 0.58427 0.909091
120 5AS 0.583333 0.77907
121 5N5 0.581081 0.819444
122 4UU 0.58 0.894737
123 4TC 0.576923 0.896104
124 ADJ 0.575472 0.851852
125 5CD 0.573333 0.805556
126 A4D 0.573333 0.819444
127 RGT 0.571429 0.958904
128 A3P 0.571429 0.971429
129 7D5 0.56962 0.878378
130 LAQ 0.568627 0.839506
131 YLP 0.563107 0.819277
132 A A 0.5625 0.944444
133 UPA 0.561905 0.907895
134 AV2 0.56044 0.917808
135 COD 0.559633 0.811765
136 4UW 0.557692 0.860759
137 JB6 0.556701 0.883117
138 3AM 0.555556 0.929577
139 ATP A A A 0.555556 0.930556
140 A2P 0.552941 0.957143
141 TYM 0.552381 0.906667
142 NA7 0.552083 0.958904
143 EP4 0.551282 0.753247
144 MYR AMP 0.55102 0.817073
145 PPS 0.549451 0.873418
146 YLB 0.54717 0.819277
147 YLC 0.54717 0.839506
148 NAD 0.545455 0.931507
149 DAT 0.545455 0.905405
150 G5A 0.544444 0.77907
151 M2T 0.544304 0.734177
152 DTA 0.544304 0.786667
153 3DH 0.54321 0.773333
154 128 0.542857 0.776471
155 AHZ 0.538462 0.817073
156 SSA 0.537634 0.8
157 GTP 0.537634 0.92
158 MTA 0.5375 0.773333
159 IOT 0.537037 0.831325
160 A3D 0.535714 0.918919
161 TYR AMP 0.534653 0.881579
162 AR6 AR6 0.533981 0.917808
163 7MD 0.533981 0.8625
164 YLA 0.53211 0.819277
165 AMP DBH 0.529412 0.893333
166 IMO 0.529412 0.929577
167 TAD 0.528846 0.884615
168 AYB 0.527273 0.809524
169 A5A 0.526882 0.807229
170 TSB 0.526316 0.819277
171 EAD 0.525424 0.873418
172 2AM 0.52439 0.943662
173 6RE 0.52381 0.759494
174 7DD 0.522727 0.985714
175 V3L 0.521739 0.971831
176 AVV 0.520833 0.896104
177 BTX 0.517857 0.841463
178 NAE 0.517241 0.894737
179 54H 0.515789 0.788235
180 VMS 0.515789 0.788235
181 52H 0.515789 0.77907
182 NSS 0.515464 0.8
183 BT5 0.513274 0.831325
184 NAQ 0.512821 0.871795
185 ZAS 0.511905 0.766234
186 A3N 0.511628 0.786667
187 J7C 0.511628 0.769231
188 5X8 0.511111 0.763158
189 53H 0.510417 0.77907
190 5CA 0.510417 0.8
191 ARU 0.510204 0.860759
192 ARG AMP 0.509434 0.829268
193 AF3 ADP 3PG 0.509259 0.8375
194 LA8 ALF 3PG 0.509259 0.8375
195 ALF ADP 3PG 0.509259 0.8375
196 ZID 0.508475 0.918919
197 P1H 0.508197 0.851852
198 OVE 0.505882 0.905405
199 S4M 0.505747 0.666667
200 LPA AMP 0.504673 0.817073
201 7MC 0.504587 0.841463
202 DZD 0.5 0.884615
203 LSS 0.5 0.761364
204 DSZ 0.5 0.8
205 P5A 0.5 0.744444
206 DSH 0.5 0.725
207 FB0 0.5 0.804598
208 MAO 0.5 0.759036
209 NDE 0.495935 0.932432
210 N0B 0.495798 0.819277
211 M24 0.495726 0.85
212 YLY 0.495726 0.809524
213 NJP 0.495575 0.945946
214 NVA LMS 0.494949 0.761364
215 MGP 0.494737 0.884615
216 6C6 0.494624 0.881579
217 NAJ PZO 0.491379 0.848101
218 0WD 0.491228 0.921053
219 LEU LMS 0.49 0.761364
220 6G0 0.489583 0.884615
221 GJV 0.488636 0.75
222 6FA 0.488189 0.841463
223 5AD 0.486842 0.746479
224 GSU 0.485149 0.77907
225 KAA 0.485149 0.752809
226 71V 0.483146 0.907895
227 NEC 0.482759 0.746667
228 A3G 0.482759 0.8
229 NAD IBO 0.482456 0.87013
230 ODP 0.482456 0.909091
231 FAS 0.48062 0.851852
232 FAD 0.48062 0.851852
233 7D7 0.480519 0.743243
234 FDA 0.480315 0.833333
235 N6P 0.48 0.915493
236 2SA 0.479167 0.932432
237 GP3 0.478723 0.921053
238 4TA 0.478261 0.807229
239 G A A A 0.478261 0.871795
240 SFG 0.478261 0.75
241 NPW 0.477876 0.886076
242 NDP 0.477876 0.921053
243 NDC 0.47619 0.871795
244 YSA 0.47619 0.77907
245 MGO 0.474227 0.860759
246 6IA 0.473684 0.8375
247 TXP 0.473684 0.921053
248 GDP 0.473684 0.92
249 NZQ 0.473684 0.909091
250 A7D 0.472527 0.776316
251 SFD 0.469231 0.734043
252 ZDA 0.468085 0.864865
253 SA8 0.468085 0.707317
254 A5D 0.468085 0.786667
255 12D 0.46789 0.785714
256 PGS 0.467391 0.883117
257 MHZ 0.467391 0.697674
258 62F 0.466165 0.8625
259 DA 0.465909 0.878378
260 D5M 0.465909 0.878378
261 GGZ 0.464646 0.825
262 SAH 0.463158 0.74359
263 SAI 0.463158 0.734177
264 NAJ PYZ 0.46281 0.85
265 FAY 0.462687 0.8625
266 Y3J 0.4625 0.726027
267 PO4 PO4 A A A A PO4 0.460784 0.902778
268 AAM 0.460674 0.971429
269 RFL 0.459259 0.821429
270 SMM 0.459184 0.686047
271 AMZ 0.458824 0.916667
272 C2R 0.458824 0.90411
273 SAM 0.458333 0.690476
274 A3S 0.456522 0.810811
275 FNK 0.455224 0.804598
276 7C5 0.453704 0.818182
277 AAT 0.453608 0.707317
278 EEM 0.453608 0.690476
279 XNP 0.452991 0.873418
280 AIR 0.451219 0.901408
281 62X 0.45098 0.666667
282 GSP 0.45 0.873418
283 ETB 0.45 0.833333
284 DCA 0.45 0.823529
285 U A G G 0.449153 0.883117
286 NIA 0.448276 0.822785
287 AMP NAD 0.447154 0.881579
288 A3T 0.446809 0.821918
289 K15 0.446602 0.682353
290 A A A 0.446602 0.905405
291 PUA 0.446281 0.884615
292 6K6 0.445545 0.930556
293 GEK 0.445545 0.7375
294 4YB 0.445455 0.761364
295 S7M 0.444444 0.690476
296 DG1 0.443548 0.921053
297 1DG 0.443548 0.921053
298 Z5A 0.443548 0.77907
299 COA 0.442623 0.823529
300 0T1 0.442623 0.823529
301 WSA 0.442478 0.788235
302 8BR 0.43956 0.906667
303 101 0.438202 0.878378
304 IDP 0.4375 0.918919
305 NAP 0.435484 0.945205
306 APU 0.434783 0.894737
307 A U 0.434783 0.87013
308 7RP 0.433333 0.928571
309 A6D 0.432692 0.722892
310 CAO 0.432 0.795455
311 AMX 0.432 0.833333
312 COS 0.432 0.804598
313 TAP 0.432 0.907895
314 J7V 0.432 0.833333
315 30N 0.432 0.752688
316 V1N 0.431193 0.917808
317 649 0.429825 0.744444
318 P5F 0.429577 0.823529
319 NA0 0.428571 0.932432
320 CMX 0.428571 0.823529
321 7RA 0.428571 0.957747
322 SCO 0.428571 0.823529
323 0UM 0.427184 0.698795
324 GAV 0.427184 0.884615
325 ACK 0.426966 0.861111
326 1RB 0.426966 0.885714
327 QQY 0.426966 0.815789
328 GCP 0.425743 0.896104
329 G1R 0.425743 0.907895
330 FAM 0.425197 0.804598
331 FCX 0.425197 0.795455
332 ACO 0.425197 0.795455
333 GNH 0.424242 0.907895
334 F2N 0.423611 0.813953
335 GDC 0.422018 0.884615
336 GDD 0.422018 0.884615
337 GKE 0.422018 0.884615
338 HAX 0.421875 0.804598
339 3AD 0.421687 0.805556
340 GNP 0.421569 0.896104
341 FA9 0.42069 0.864198
342 KB1 0.420561 0.698795
343 TM1 0.420561 0.77381
344 H6Y 0.42 0.945205
345 2MC 0.419847 0.769231
346 3KK 0.418605 0.804598
347 FYN 0.418605 0.823529
348 S8M 0.417476 0.759494
349 2VA 0.416667 0.8
350 NHD 0.416667 0.905405
351 26A 0.416667 0.763158
352 QQX 0.41573 0.805195
353 SOP 0.415385 0.804598
354 OXK 0.415385 0.804598
355 COK 0.415385 0.804598
356 MCD 0.415385 0.804598
357 CA6 0.415385 0.729167
358 YE1 0.413534 0.813953
359 FAI 0.413043 0.916667
360 AS 0.413043 0.833333
361 RMB 0.413043 0.873239
362 1VU 0.412214 0.795455
363 CO6 0.412214 0.804598
364 CMC 0.412214 0.804598
365 NMX 0.412214 0.76087
366 SXZ 0.411215 0.710843
367 ANZ 0.410714 0.8
368 SCA 0.410448 0.804598
369 PLP AAD 0.409836 0.741573
370 SCD 0.409091 0.823529
371 CAJ 0.409091 0.804598
372 NAD BBN 0.408759 0.841463
373 NVA 2AD 0.408163 0.74359
374 D3Y 0.407767 0.789474
375 CC5 0.407407 0.816901
376 U G A 0.407407 0.839506
377 KH3 0.40708 0.674419
378 SLU 0.406504 0.770115
379 G 0.40625 0.906667
380 5GP 0.40625 0.906667
381 BCO 0.406015 0.804598
382 IVC 0.406015 0.813953
383 A1S 0.406015 0.804598
384 MLC 0.406015 0.804598
385 3HC 0.406015 0.813953
386 1HE 0.406015 0.786517
387 GTG 0.405405 0.886076
388 NMN AMP PO4 0.404959 0.87013
389 3D1 0.404762 0.773333
390 3L1 0.404762 0.773333
391 CMP 0.404255 0.901408
392 2BA 0.404255 0.915493
393 SO8 0.40404 0.789474
394 VRT 0.40404 0.769231
395 MCA 0.402985 0.795455
396 CAA 0.402985 0.813953
397 COO 0.402985 0.804598
398 NAD CJ3 0.402878 0.811765
399 G2R 0.401869 0.884615
400 3NZ 0.401869 0.782051
401 ZZB 0.4 0.77381
402 MC4 0.4 0.76087
403 2FA 0.4 0.813333
404 2CP 0.4 0.795455
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