Receptor
PDB id Resolution Class Description Source Keywords
4XC0 1.77 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH ACP DICTYOSTELIUM DISCOIDEUM HSP90 ACP CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
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:302;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
PEG A:303;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XCL 1.21 Å NON-ENZYME: OTHER N-TERMINAL DOMAIN OF HSP90 FROM DICTYOSTELIUM DISCOIDEUM IN WITH AGS DICTYOSTELIUM DISCOIDEUM HSP90 AGS CHAPERONE
Ref.: FIRST STRUCTURAL VIEW OF A PEPTIDE INTERACTING WITH NUCLEOTIDE BINDING DOMAIN OF HEAT SHOCK PROTEIN 90 SCI REP V. 5 17015 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
2 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (264)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
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 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
214 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
215 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
216 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
217 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
218 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
219 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
220 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
221 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
222 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
223 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
224 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
225 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
226 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
227 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
228 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
229 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
230 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
231 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
232 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
233 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
234 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
235 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
236 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
237 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
238 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
239 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
240 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
241 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
242 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
244 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
245 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
247 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
248 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
249 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
250 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
251 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
252 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
254 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
255 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
256 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
257 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
258 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
259 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
260 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
262 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
263 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
264 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
50% Homology Family (279)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GQU - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1UY7 ic50 > 200 uM PU4 C17 H21 N5 O CCCCn1c(nc....
3 3B24 Kd = 0.042 mM B2J C6 H10 N4 S CCSc1nc(nc....
4 3EKR Ki = 0.03 uM PY9 C18 H19 N O3 Cc1ccccc1[....
5 5J9X Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
6 3R4N Ki = 0.13 uM FU5 C15 H15 Cl F3 N3 O Cc1cc(nc(n....
7 2YEG - XQG C6 H6 N4 S CSc1c2c([n....
8 3OWD - MEY C24 H18 Cl N3 O5 S c1ccc2c(c1....
9 5LNY Kd = 42 nM 70K C25 H29 N5 O4 CN(c1ccc(c....
10 3BMY ic50 = 0.03 uM CXZ C19 H20 Cl N3 O4 c1cc2c(cc1....
11 3VHD Kd = 0.52 nM VHE C19 H23 N5 O2 S Cc1cc(c2cc....
12 2XJJ Kd = 0.31 uM L81 C19 H20 N2 O2 CC1(CNc2c1....
13 2YE3 - VXX C9 H10 O4 COc1cc(ccc....
14 6GPH - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6EL5 Kd = 0.000000064 M PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
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 6EI5 Kd = 3.83 nM B5Q C25 H23 N5 O CNCc1ccccc....
27 3OWB - BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
28 2YKB - YKB C23 H19 N5 O2 c1ccc2c(c1....
29 2QG2 Ki = 4 uM A91 C17 H15 N5 O2 Cc1cc(nc(n....
30 4B7P Kd = 0.346 nM 9UN C22 H22 N4 O7 CN1CCC(CC1....
31 4EFT ic50 = 85 uM EFT C16 H19 N3 O c1cc2c(cc1....
32 2WI6 ic50 = 0.23 uM ZZ6 C15 H12 Cl2 N4 O S CCNC(=O)c1....
33 2YEH - 2KU C9 H13 N5 O COCCCNc1c2....
34 6GR5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 4L94 - S46 C12 H16 N2 O2 CN1CCN(CC1....
36 6GPP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2YKE - YKE C29 H19 N5 O c1cc(c2ccc....
38 4O04 Ki = 0.69 uM 2Q8 C21 H25 N3 O2 CC1(Cc2c(c....
39 2YE5 - 2A7 C7 H8 O3 COc1cc(cc(....
40 3FT5 ic50 = 15 uM MO8 C8 H11 N3 S Cc1c2c(nc(....
41 2XDU - LGA C4 H5 N3 c1cnc(nc1)....
42 2YEB - 2K4 C7 H6 N2 O c1cc2cn[nH....
43 3B26 Kd = 0.23 uM B2L C17 H15 N3 O Cc1cc(nc(n....
44 4XIQ Ki = 86 nM 40Y C20 H22 N2 O3 Cc1c2n(c3c....
45 3T0Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 6GQS - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
47 4L8Z ic50 = 18.7 uM RL1 C22 H17 Br N4 O3 c1ccc2c(c1....
48 2YK9 - YK9 C19 H11 N3 O c1ccc2c(c1....
49 6EYA Kd = 33 nM C4K C24 H21 N3 O4 Cc1cccc(c1....
50 5M4H - 7FX C14 H12 F3 N3 O3 c1cc(c(cc1....
51 4AWQ ic50 = 479 nM 592 C29 H32 N4 O3 Cc1c(cccc1....
52 2VCJ ic50 = 0.021 uM 2EQ C23 H24 Cl N3 O5 CCNC(=O)c1....
53 3RLR Ki = 0.03 uM 3RR C16 H12 Cl2 N4 O Cc1c(c2c(n....
54 2XDX Kd = 0.35 uM WOE C11 H10 Cl N3 O COc1ccccc1....
55 6ELO Kd = 0.000000064 M BAW C18 H17 F N2 O2 CCc1cc(c(c....
56 3HEK Ki = 5.4 nM BD0 C22 H24 Cl F2 N2 O3 c1cc(ccc1C....
57 2XHT Kd = 1.1 uM C0Y C15 H21 N O3 CC(C)(C)c1....
58 2YEE - 2EC C7 H9 N5 CCn1cnc2c1....
59 3K98 Ki < 1 nM 1RC C18 H17 Cl N2 O4 CCNC(=O)[C....
60 3INX ic50 = 0.022 uM JZC C24 H30 N2 O6 c1c(cc(c2c....
61 2WI3 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
62 3B27 Kd = 6.9 uM B2T C10 H9 Cl N4 S CSc1nc(nc(....
63 4BQG - 50Q C12 H8 Cl2 O3 c1cc(c(cc1....
64 1UYD ic50 > 200 uM PU8 C19 H24 Cl N5 O3 CCCCn1c(nc....
65 2FWZ ic50 = 50 nM H71 C18 H21 I N6 O2 S CC(C)NCCCn....
66 2BYI ic50 = 0.461 uM 2DD C17 H15 Cl N4 O5 S c1cc(ccc1C....
67 4XIT Ki = 41 nM 40Z C25 H26 Cl N3 O3 Cc1c2n(c3c....
68 3VHA Kd = 40 nM VHA C21 H21 N3 O2 S Cc1ccc2cc1....
69 6U98 Ki = 378 nM Q2D C25 H24 F I N6 O4 S2 c1cc(cc(c1....
70 5J8U Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
71 5J6N - 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
72 5FNC Kd = 77 uM IEE C12 H13 Cl N4 Cc1ccc(cc1....
73 5J6M Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
74 1UYG ic50 = 53.5 uM PU2 C14 H14 F N5 O2 COc1ccc(c(....
75 3D0B Kd = 0.29 uM SNX C22 H23 N3 O3 COCCNc1cc(....
76 2WI4 ic50 = 1.56 uM ZZ4 C16 H11 Cl2 N5 c1ccc(cc1)....
77 2YEJ - XQK C9 H9 N3 O3 Cc1c(c([nH....
78 4AWO ic50 = 24 nM 99B C29 H37 N5 O3 CC[C@@H](C....
79 1UYI ic50 = 4.1 uM PUZ C19 H20 F N5 O2 COc1ccc(c(....
80 1BYQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 1UY6 ic50 > 200 uM PU3 C19 H25 N5 O3 CCCCn1c(nc....
82 4CWF Ki = 32.4 uM H05 C12 H13 N5 CCCc1nc2cc....
83 4W7T ic50 = 0.9 uM 3JC C15 H15 N3 O Cc1c2c(nc(....
84 2XJX Kd = 0.71 nM XJX C24 H31 N3 O3 CC(C)c1cc(....
85 4AWP ic50 = 81 nM 99A C30 H33 N5 O3 Cc1cc(c(cc....
86 2XJG Kd = 0.015 uM XJG C19 H21 N O3 CC(C)c1cc(....
87 4CWT Ki = 0.179 uM IK9 C19 H17 F N6 O3 c1cc2c(cc1....
88 6CYG Kd = 68 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
89 4O09 Ki = 0.02 uM 2R6 C24 H30 N2 O2 Cc1cn(c2c1....
90 2BT0 ic50 = 5.7 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
91 2QG0 Ki = 1.9 uM A94 C17 H19 N5 O4 S Cc1cc(nc(n....
92 2XK2 Kd = 10 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 6HHR - G5E C14 H10 F N3 O2 S c1ccc(c(c1....
94 3R91 ic50 = 0.092 uM 06H C25 H32 N4 O3 Cc1c2n(c3c....
95 2CCS ic50 = 2 uM 4BH C13 H15 Cl N4 O2 c1c(c(cc(c....
96 2YKJ - YKJ C25 H18 N6 O c1ccc2c(c1....
97 6OLX Kd = 4.15 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
98 6GPY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
99 5OCI Kd = 9 nM 9R8 C27 H28 N4 O3 Cc1cccc(c1....
100 4FCP - 42C C7 H9 N5 CN(C)c1c2c....
101 5J2X Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
102 3WHA Kd = 0.48 nM WHA C19 H18 Cl N5 O2 S c1cc2c3c(c....
103 6GR3 - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
104 6EY8 Kd = 1.55 uM C4T C23 H20 Cl N3 O2 CN(Cc1ccc(....
105 2YEA - 2A9 C8 H10 O3 COc1ccc(cc....
106 2YI7 Kd = 4.8 nM BZ8 C16 H13 Cl N2 O3 S CCOc1ccc(c....
107 2YE2 - XQI C9 H10 O4 COC(=O)Cc1....
108 6F1N Kd = 0.000000064 M C8W C20 H19 N5 O5 S COc1ccc(cc....
109 4CWO Ki = 6.1 uM T62 C16 H13 N5 O2 c1ccc2c(c1....
110 5J8M Kd = 0.000000064 M 6DL C14 H9 Br F N3 O3 c1ccc(c(c1....
111 4U93 ic50 = 0.013 uM 990 C20 H18 F N5 O2 Cc1c2c(nc(....
112 4CWS Ki = 0.012 uM G3R C19 H18 N6 O3 c1cc2c(cc1....
113 2BYH ic50 = 0.258 uM 2D7 C18 H14 Cl N3 O4 CC(=O)c1cc....
114 4EGI ic50 = 150 uM B2J C6 H10 N4 S CCSc1nc(nc....
115 1OSF - KOS C32 H48 N4 O8 C[C@H]1C[C....
116 3K97 Ki = 10 nM 4CD C18 H18 Cl N O3 Cc1ccccc1[....
117 2YED - ADE C5 H5 N5 c1[nH]c2c(....
118 6CEO - D57 C22 H22 N2 O6 COC(=O)c1c....
119 2YKC - YKC C25 H17 N5 O c1ccc2c(c1....
120 6GPT - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
121 5VYY Kd = 0.62 uM 9QY C20 H19 Cl N2 O4 COC(=O)c1c....
122 2WI2 ic50 = 350 uM ZZ3 C5 H8 N4 S Cc1nc(nc(n....
123 6GPF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
124 2YE7 - 2GA C8 H10 N4 S3 Cc1c(c(n[n....
125 1UYF ic50 = 30 uM PU1 C20 H21 Cl F N5 O3 COc1cc(c(c....
126 3VHC Kd = 1.3 nM VHC C22 H22 N4 O2 S Cc1cc(c2cc....
127 2YK2 - YJX C18 H14 N4 O c1ccc2c(c1....
128 5J64 Kd = 0.000000064 M 6G7 C14 H10 F N3 O3 c1ccc(c(c1....
129 2XHR Kd = 0.0048 uM C0P C16 H17 Cl3 N4 O2 c1c(c(cc(c....
130 3R92 ic50 = 0.883 uM 06J C26 H34 N4 O2 Cc1c2n(c3c....
131 2CCT ic50 = 6.3 uM 2E1 C16 H20 Cl N5 O3 CCNC(=O)c1....
132 4XIR Ki = 115 nM 40X C23 H27 Cl N2 O3 CCC[C@H]1C....
133 4CWN Ki = 2.6 uM 6LV C18 H17 N5 O2 COc1cc(cc(....
134 1YET - GDM C29 H40 N2 O9 C[C@H]1C[C....
135 3QDD Ki = 1.7 nM 94M C14 H15 Cl N6 O Cc1cnc(c(c....
136 6GPO - CMP C10 H12 N5 O6 P c1nc(c2c(n....
137 2H55 - DZ8 C19 H22 F I N6 O2 CC(C)NCCCn....
138 1UYK ic50 = 17.1 uM PUX C17 H18 F N5 O2 CCCCn1c(nc....
139 2XDS - MT0 C9 H7 Cl N2 Cc1c2ccccc....
140 2WI1 ic50 > 4000 uM ZZ2 C8 H13 N3 O2 Cc1cc(nc(n....
141 4FCR Kd = 0.4 nM 0TM C19 H18 Cl N5 O3 S CN(C)C(=O)....
142 5FNF Kd = 700 uM TQL C12 H10 N2 O3 c1cc(cnc1)....
143 5J27 Kd = 0.000000064 M 6FF C18 H19 F N4 O5 S CCCN(C)S(=....
144 2YEC - XQ0 C8 H8 N2 O Cc1c2ccc(c....
145 4CWQ Ki = 0.088 uM W2D C17 H14 N6 O4 S c1cc2c(cc1....
146 2YE4 - 2FY C9 H10 O3 CCC(=O)c1c....
147 2BSM ic50 = 1.5 uM BSM C19 H18 Cl N3 O4 CCNC(=O)c1....
148 2YKI Kd = 0.35 nM YKI C27 H18 N6 O c1ccc2c(c1....
149 3RLQ Ki = 0.04 uM 3RQ C15 H10 Cl2 N4 O Cc1nc(c2c(....
150 3MNR - SD1 C27 H31 N3 O5 Cc1cc2c(n1....
151 3K99 Ki = 60 nM PFT C15 H13 N O3 c1ccc2c(c1....
152 5LNZ - 70Z C25 H31 N5 O4 CCCCN(C)C(....
153 5J20 Kd = 0.000000064 M 6FJ C21 H17 F N4 O5 CN(Cc1ccco....
154 6GQR - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
155 6U9A Ki = 164 nM Q2A C25 H24 F I N6 O4 S2 c1cc(cc(c1....
156 2YEF - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
157 3B28 Kd = 0.0034 uM B2X C16 H13 Cl N4 O S CSc1nc(nc(....
158 3R4P Ki = 0.011 uM FU7 C21 H21 Cl2 F2 N7 O2 CC(CNC(=O)....
159 4NH8 Ki = 3 nM 2LC C22 H26 F N3 O3 Cc1cn(c2c1....
160 6ELN Kd = 0.000000064 M P4A C17 H16 N2 O3 Cc1c(c(n[n....
161 2XDK Kd = 250 uM XDK C9 H8 N4 c1cc(cnc1)....
162 2VCI ic50 = 0.021 uM 2GJ C26 H31 N3 O5 CCNC(=O)c1....
163 6CYH Kd = 708 uM N5A C12 H17 N7 O4 c1nc(c2c(n....
164 5M4E - 7F9 C18 H20 N2 O5 CCNC(=O)CN....
165 3QTF ic50 = 0.11 uM 05S C24 H32 N4 O2 Cc1c2n(c3c....
166 6EYB Kd = 4.22 uM C3Z C23 H18 N4 O c1ccc(cc1)....
167 2WI5 ic50 = 0.9 uM ZZ5 C17 H15 N5 O2 S CCOc1ccc(c....
168 2XAB Kd = 0.54 nM VHD C18 H19 N O3 CC(C)c1cc(....
169 2UWD Kd = 4.5 nM 2GG C19 H17 Cl N2 O5 CCNC(=O)c1....
170 1UYH ic50 = 14.3 uM PU0 C18 H22 F N5 O2 CCCCn1c(nc....
171 6GP8 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
172 2XDL Kd = 790 uM 2DL C12 H17 N O3 CCN(CC)C(=....
173 5J82 Kd = 0.000000064 M 6GV C18 H19 F N4 O5 S CC(C)N(C)S....
174 4L91 - X29 C12 H7 Br Cl N3 O2 c1cc2nnc(n....
175 6GR1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
176 6GQ6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
177 3RKZ ic50 = 0.083 uM 06T C28 H39 N5 O3 Cc1c2n(c3c....
178 5LO0 - 70N C28 H26 F2 N6 O3 S CN1CCN(CC1....
179 4EEH ic50 = 45 uM HH6 C13 H10 N2 O2 c1cc(ccc1c....
180 2YE8 - 2D3 C9 H9 N3 O3 Cc1c(c(n[n....
181 2YI6 - 6QM C18 H18 N2 O3 S CCc1cc(c(c....
182 2YJX - YJX C18 H14 N4 O c1ccc2c(c1....
183 4CWP Ki = 0.17 uM TV2 C17 H13 N5 O2 c1ccc2c(c1....
184 4NH7 Ki = 4 nM E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
185 6EY9 Kd = 1.24 uM C4N C24 H22 Cl N3 O2 Cc1cccc(c1....
186 4EFU ic50 = 0.25 uM EFU C24 H23 N3 O2 Cc1cccc(c1....
187 5NYH Kd = 18.7 nM 9EK C24 H27 N5 O4 CN(c1ccc(c....
188 2YJW - YJW C16 H13 N O3 Cc1c(c(no1....
189 4O05 Ki = 0.037 uM 2Q9 C26 H34 N4 O2 CC(C)Nc1cc....
190 3B25 Kd = 0.86 uM B2K C12 H13 N3 O2 S Cc1ccc(cc1....
191 3OW6 - MEX C13 H10 N2 O3 c1ccc2c(c1....
192 3FT8 ic50 = 0.03 uM MOJ C20 H18 F N5 O Cc1c2c(nc(....
193 4EGH ic50 = 550 uM 0OY C11 H13 N O3 c1cc(ccc1C....
194 5ZR3 ic50 = 98 nM 9J0 C24 H24 N8 O Cc1cc(ccc1....
195 3INW ic50 = 0.039 uM JZB C24 H29 Cl N2 O6 c1c(c2c(c(....
196 3HHU ic50 = 41 nM 819 C21 H24 N4 O4 S CCOC(=O)NC....
197 6GPR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
198 6N8X Kd = 2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
199 4BQJ - XKL C18 H15 N3 O7 CCNC(=O)c1....
200 4O0B Ki = 0.005 uM 2QA C25 H30 N2 O2 Cc1cn(c2c1....
201 4JQL ic50 = 1 uM VJ6 C28 H41 N3 O9 C[C@H]1/C=....
202 1UYC ic50 = 41 uM PU7 C18 H23 N5 O2 CCCCn1c(nc....
203 2YE9 - 2D4 C20 H15 N O4 S2 c1ccc2c(c1....
204 2FWY ic50 = 200 nM H64 C18 H21 Br N6 O2 S CC(C)NCCCn....
205 3R4M Ki = 1.2 uM WOE C11 H10 Cl N3 O COc1ccccc1....
206 6ELP Kd = 0.000000064 M BA8 C22 H18 Cl N3 O2 c1ccc(c(c1....
207 5J86 Kd = 0.000000064 M 6GW C22 H20 N4 O4 S Cc1ccccc1N....
208 4EGK Kd = 19 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
209 5FND Kd = 320 uM IQ5 C10 H11 N3 O S Cc1cc2c(cc....
210 3BM9 ic50 = 0.19 uM BXZ C13 H8 Br N O4 c1cc2c(cc1....
211 4FCQ Kd = 0.156 uM 2N6 C16 H14 N4 S Cc1ccc(c(c....
212 5GGZ ic50 = 0.056 uM 6TN C19 H23 N3 O4 CCOc1ncc2c....
213 1TC0 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
214 1U2O - NEC C12 H16 N6 O4 CCNC(=O)[C....
215 1TC6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
216 1U0Z - RDC C18 H17 Cl O6 C[C@@H]1C[....
217 1TBW - AMP C10 H14 N5 O7 P c1nc(c2c(n....
218 6ASQ - VC4 C22 H20 Cl N O4 COC(=O)c1c....
219 1YT0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
220 2EXL - GDM C29 H40 N2 O9 C[C@H]1C[C....
221 2GFD Kd = 0.52 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
222 2YI0 Kd = 7.5 nM YI0 C15 H11 Cl N2 O3 S COc1ccc(cc....
223 2QFO Kd = 20 uM A13 C6 H6 F3 N3 Cc1cc(nc(n....
224 2WI7 ic50 = 0.058 uM 2KL C21 H23 Cl2 N5 O2 S CCNC(=O)c1....
225 2YEI - XQK C9 H9 N3 O3 Cc1c(c([nH....
226 5J6L Kd = 0.000000064 M 6GC C20 H21 F N4 O4 CCCCN(C)C(....
227 5ODX Kd = 195 nM 9RZ C26 H31 N5 O5 CN(c1ccc(c....
228 3RLP Kd = 0.084 uM 3RP C12 H11 Cl2 N3 O Cc1cc(nc(n....
229 2IOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
230 4XDM - GDM C29 H40 N2 O9 C[C@H]1C[C....
231 4XC0 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
232 4XCJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
233 4XCL - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
234 4XD8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
235 1QYE - CDY C10 H12 Cl N5 O2 c1nc2c(nc(....
236 6CYI Kd = 9.1 uM N5O C12 H16 N6 O5 c1nc(c2c(n....
237 1QY8 - RDI C18 H23 Cl O6 C[C@@H]1C[....
238 6D28 Kd = 200 nM NEC C12 H16 N6 O4 CCNC(=O)[C....
239 6N8Y Kd = 4.2 uM KFY C19 H23 N5 O3 C/C=C/Cn1c....
240 3NMQ - 7PP C21 H24 Cl N5 O2 Cc1cnc(c(c....
241 5UCJ Kd = 0.44 uM KU3 C19 H17 F N2 O3 CC(C)c1cc(....
242 1UYM - PU3 C19 H25 N5 O3 CCCCn1c(nc....
243 5UC4 Kd = 0.35 uM 83S C19 H19 N O3 CC(C)c1cc(....
244 2BRC ic50 = 7.1 uM CT5 C20 H20 N2 O4 CCc1cc(c(c....
245 4CE3 - L4V C18 H22 Cl N O4 CN1CCC/C=C....
246 2VW5 Kd = 3 nM BC6 C28 H42 N2 O6 C[C@H]1CCC....
247 4ASA - 59C C32 H45 N3 O8 C[C@H]1C[C....
248 1BGQ Kd = 2.7 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
249 2XX2 - 13C C17 H20 Cl N O4 c1c(c2c(c(....
250 2WEP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 2WER Kd = 90 nM RDC C18 H17 Cl O6 C[C@@H]1C[....
252 2YGA Kd = 24.5 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
253 2FXS Kd = 0.87 uM RDA C18 H18 Cl N O8 COc1cc(c(c....
254 2XX4 - 13I C20 H26 Cl N O6 CCO[C@H]([....
255 1AM1 Kd = 132 mM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
256 2XD6 ic50 = 0.65 uM XD6 C18 H19 Cl O6 c1c(c2c(c(....
257 2CGF Kd = 0.39 uM P2N C17 H19 Cl O5 c1c(c2c(c(....
258 1AMW Kd = 29 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
259 4ASG - 814 C35 H44 N2 O9 C[C@H]1C[C....
260 1A4H - GDM C29 H40 N2 O9 C[C@H]1C[C....
261 4CE2 - BO5 C19 H24 Cl N O4 CN1CC/C=C/....
262 2BRE ic50 < 1 uM KJ2 C18 H18 Cl N3 O3 c1cc(ccc1c....
263 2IWX Kd = 0.21 uM M1S C18 H21 Cl O5 c1c(c2c(c(....
264 2XX5 - 13N C25 H27 Cl N2 O5 c1ccc(cc1)....
265 2YGF Kd ~ 10 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
266 2VWC Kd = 0.24 uM BC2 C30 H42 N2 O8 C[C@H]1C[C....
267 4CE1 - 7FK C20 H26 Cl N O4 CN1CC/C=C/....
268 2WEQ Kd = 1.27 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
269 2YGE Kd = 8.62 uM GDM C29 H40 N2 O9 C[C@H]1C[C....
270 6CJS - 2GJ C26 H31 N3 O5 CCNC(=O)c1....
271 6CJL - RDC C18 H17 Cl O6 C[C@@H]1C[....
272 6CJR - E0G C23 H27 F3 N4 O3 CC1(Cc2c(c....
273 6CJJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
274 3K60 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
275 7C04 ic50 = 1.983 uM FEU C14 H11 Cl F3 N5 O COc1cc(ccc....
276 5F5R - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
277 1YC3 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
278 1YC4 Kd = 0.28 uM 43P C14 H14 N4 O2 CCc1cc(c(c....
279 1YC1 Kd = 0.68 uM 4BC C19 H16 N2 O6 CCc1cc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACP; Similar ligands found: 424
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AR6 0.779221 0.945205
17 5FA 0.779221 0.972222
18 APR 0.779221 0.945205
19 AQP 0.779221 0.972222
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 AMP 0.763889 0.944444
23 A 0.763889 0.944444
24 APC 0.75641 0.986301
25 ADX 0.753247 0.851852
26 CA0 0.753247 0.92
27 ANP 0.75 0.945946
28 KG4 0.74359 0.92
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 45A 0.733333 0.893333
33 ATF 0.731707 0.933333
34 AMP MG 0.72973 0.90411
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 5AL 0.698795 0.906667
41 8LE 0.698795 0.871795
42 ADP BEF 0.696203 0.917808
43 ADP MG 0.696203 0.917808
44 A3R 0.689655 0.909091
45 ADQ 0.689655 0.92
46 A1R 0.689655 0.909091
47 AU1 0.6875 0.945946
48 T99 0.686747 0.933333
49 TAT 0.686747 0.933333
50 APC MG 0.682927 0.918919
51 SRP 0.682353 0.907895
52 8LH 0.682353 0.883117
53 JNT 0.681818 0.945946
54 OAD 0.674157 0.92
55 9X8 0.674157 0.896104
56 4TC 0.673469 0.922078
57 4AD 0.670455 0.921053
58 AMO 0.670455 0.933333
59 8LQ 0.666667 0.907895
60 QA7 0.666667 0.871795
61 00A 0.662921 0.860759
62 ADP PO3 0.662651 0.917808
63 ATP MG 0.662651 0.917808
64 3OD 0.659341 0.92
65 BIS 0.659341 0.909091
66 OOB 0.659091 0.906667
67 5SV 0.659091 0.82716
68 25A 0.659091 0.945205
69 8QN 0.659091 0.906667
70 OZV 0.659091 0.945205
71 BEF ADP 0.654762 0.893333
72 SON 0.654321 0.933333
73 25L 0.652174 0.958904
74 PAJ 0.651685 0.8625
75 AHX 0.644444 0.897436
76 DLL 0.644444 0.906667
77 TXA 0.641304 0.907895
78 V2G 0.639535 0.897436
79 KMQ 0.638298 0.907895
80 3UK 0.637363 0.894737
81 VO4 ADP 0.632184 0.92
82 ANP MG 0.632184 0.906667
83 ALF ADP 0.632184 0.848101
84 B5V 0.630435 0.883117
85 PR8 0.630435 0.851852
86 LAD 0.630435 0.8625
87 WAQ 0.630435 0.884615
88 MAP 0.629214 0.921053
89 LMS 0.628205 0.807229
90 GAP 0.627907 0.87013
91 ME8 0.623656 0.841463
92 1ZZ 0.623656 0.819277
93 PTJ 0.623656 0.873418
94 NB8 0.623656 0.897436
95 FYA 0.623656 0.906667
96 UP5 0.62 0.896104
97 G3A 0.618557 0.897436
98 AFH 0.612245 0.886076
99 G5P 0.612245 0.897436
100 9SN 0.610526 0.85
101 DQV 0.606061 0.932432
102 GTA 0.606061 0.864198
103 9ZA 0.604396 0.884615
104 9ZD 0.604396 0.884615
105 B5M 0.604167 0.871795
106 FA5 0.604167 0.907895
107 B5Y 0.604167 0.871795
108 TXD 0.60396 0.884615
109 XAH 0.597938 0.841463
110 RAB 0.597222 0.821918
111 ADN 0.597222 0.821918
112 XYA 0.597222 0.821918
113 GA7 0.59596 0.907895
114 48N 0.594059 0.897436
115 DAL AMP 0.593407 0.881579
116 2A5 0.593023 0.92
117 AOC 0.592593 0.8
118 4UV 0.591837 0.871795
119 DND 0.588235 0.907895
120 NAI 0.588235 0.884615
121 6V0 0.588235 0.873418
122 NAX 0.588235 0.875
123 PAP 0.586207 0.958333
124 ATR 0.586207 0.944444
125 ADP BMA 0.585106 0.894737
126 LAQ 0.584158 0.819277
127 5AS 0.583333 0.761364
128 TXE 0.582524 0.884615
129 OMR 0.582524 0.831325
130 5N5 0.581081 0.797297
131 4UU 0.58 0.871795
132 7D3 0.578313 0.881579
133 AP0 0.576923 0.873418
134 L3W 0.576923 0.907895
135 A4D 0.573333 0.797297
136 5CD 0.573333 0.783784
137 JB6 0.572917 0.884615
138 4UW 0.572816 0.839506
139 A4P 0.571429 0.823529
140 CNA 0.570093 0.907895
141 ITT 0.569767 0.917808
142 7D4 0.569767 0.881579
143 A2R 0.565217 0.958904
144 M2T 0.564103 0.716049
145 YLP 0.563107 0.821429
146 O02 0.561798 0.947368
147 T5A 0.560748 0.843373
148 ADJ 0.560748 0.831325
149 139 0.560748 0.851852
150 TAD 0.558824 0.910256
151 ATP A A A 0.555556 0.905405
152 ATP A 0.555556 0.905405
153 A3P 0.552941 0.944444
154 TYM 0.552381 0.907895
155 IOT 0.551402 0.833333
156 EP4 0.551282 0.734177
157 MYR AMP 0.55102 0.797619
158 F2R 0.550459 0.865854
159 7D5 0.55 0.855263
160 80F 0.54955 0.843373
161 A3D 0.54955 0.894737
162 GCP 0.548387 0.922078
163 YLC 0.54717 0.841463
164 YLB 0.54717 0.821429
165 UPA 0.54717 0.884615
166 COD 0.545455 0.813953
167 H1Q 0.545455 0.88
168 NAD 0.545455 0.906667
169 JSQ 0.544444 0.921053
170 G5A 0.544444 0.781609
171 HFD 0.544444 0.921053
172 DTA 0.544304 0.766234
173 3DH 0.54321 0.753247
174 DZD 0.540541 0.910256
175 AHZ 0.538462 0.797619
176 MTA 0.5375 0.753247
177 3AM 0.536585 0.90411
178 A2P 0.534884 0.930556
179 AR6 AR6 0.533981 0.893333
180 PPS 0.532609 0.851852
181 6AD 0.532609 0.886076
182 YLA 0.53211 0.821429
183 AMP DBH 0.529412 0.87013
184 AYB 0.527273 0.811765
185 A5A 0.526882 0.788235
186 TSB 0.526316 0.8
187 6RE 0.52381 0.7625
188 S4M 0.523256 0.670455
189 38V 0.521368 0.911392
190 SSA 0.521277 0.802326
191 NA7 0.520408 0.959459
192 7MD 0.519231 0.864198
193 ARG AMP 0.519231 0.831325
194 LPA AMP 0.518868 0.797619
195 BTX 0.517857 0.843373
196 NAE 0.517241 0.871795
197 52H 0.515789 0.761364
198 VMS 0.515789 0.770115
199 NO7 0.515789 0.907895
200 54H 0.515789 0.770115
201 BT5 0.513274 0.833333
202 NAQ 0.512821 0.85
203 ZAS 0.511905 0.746835
204 A3N 0.511628 0.766234
205 IMO 0.511628 0.90411
206 J7C 0.511628 0.772152
207 CUU 0.511111 0.972222
208 AV2 0.510638 0.893333
209 53H 0.510417 0.761364
210 5CA 0.510417 0.802326
211 8X1 0.510417 0.755556
212 ARU 0.510204 0.839506
213 AF3 ADP 3PG 0.509259 0.839506
214 ALF ADP 3PG 0.509259 0.839506
215 M24 0.508621 0.829268
216 ZID 0.508475 0.894737
217 2AM 0.506024 0.917808
218 6MZ 0.505747 0.905405
219 V3L 0.505376 0.945205
220 3AT 0.505376 0.972222
221 AVV 0.505155 0.897436
222 NAD TDB 0.504587 0.893333
223 NAD IBO 0.504587 0.893333
224 DSZ 0.5 0.802326
225 EAD 0.5 0.851852
226 MAO 0.5 0.761905
227 NSS 0.5 0.802326
228 P5A 0.5 0.747253
229 DSH 0.5 0.728395
230 LSS 0.5 0.764045
231 YLY 0.495726 0.811765
232 9K8 0.49505 0.698925
233 NVA LMS 0.494949 0.755556
234 DAT 0.494505 0.906667
235 5X8 0.494505 0.766234
236 NWW 0.493671 0.739726
237 D4F 0.491525 0.819277
238 AMP NAD 0.491228 0.881579
239 7MC 0.490909 0.843373
240 LEU LMS 0.49 0.733333
241 SMM 0.489583 0.689655
242 DTP 0.489362 0.906667
243 SAM 0.489362 0.694118
244 7DD 0.488889 0.958333
245 GJV 0.488636 0.753086
246 OVE 0.488372 0.881579
247 5AD 0.486842 0.726027
248 GSU 0.485149 0.781609
249 KAA 0.485149 0.755556
250 P1H 0.483871 0.831325
251 NDE 0.483871 0.907895
252 N0B 0.483333 0.821429
253 A3G 0.482759 0.802632
254 O05 0.480392 0.86747
255 NAJ PZO 0.478632 0.82716
256 SFG 0.478261 0.753247
257 4TA 0.478261 0.809524
258 NDC 0.47619 0.85
259 YSA 0.47619 0.781609
260 FB0 0.47619 0.827586
261 7DT 0.473118 0.958333
262 A7D 0.472527 0.779221
263 J4G 0.470588 0.921053
264 NJP 0.469565 0.921053
265 FDA 0.46875 0.835294
266 SA8 0.468085 0.710843
267 A5D 0.468085 0.766234
268 MHZ 0.467391 0.701149
269 K3K 0.466667 0.782051
270 8PZ 0.466667 0.802326
271 71V 0.466667 0.884615
272 0WD 0.465517 0.897436
273 6FA 0.465116 0.843373
274 GGZ 0.464646 0.804878
275 SAI 0.463158 0.7375
276 SAH 0.463158 0.746835
277 6C6 0.463158 0.883117
278 NAJ PYZ 0.46281 0.788235
279 Y3J 0.4625 0.706667
280 B1U 0.462264 0.72043
281 LQJ 0.462264 0.893333
282 7D7 0.461538 0.723684
283 TXP 0.46087 0.897436
284 PO4 PO4 A A A A PO4 0.460784 0.878378
285 S7M 0.459184 0.694118
286 6IA 0.458333 0.839506
287 DDS 0.458333 0.855263
288 FAD 0.458015 0.853659
289 SFD 0.458015 0.736842
290 FAS 0.458015 0.853659
291 K3E 0.457944 0.772152
292 ODP 0.456897 0.886076
293 A3S 0.456522 0.813333
294 7C5 0.453704 0.797468
295 AAT 0.453608 0.710843
296 EEM 0.453608 0.694118
297 RGT 0.45283 0.933333
298 NPW 0.452174 0.8875
299 NDP 0.452174 0.897436
300 FAY 0.451852 0.864198
301 PGS 0.451613 0.860759
302 KOY 0.45045 0.782051
303 D5M 0.449438 0.88
304 DA 0.449438 0.88
305 NEC 0.449438 0.727273
306 2SA 0.44898 0.933333
307 NIA 0.448276 0.802469
308 NZQ 0.448276 0.910256
309 A3T 0.446809 0.8
310 128 0.446429 0.758621
311 6K6 0.445545 0.905405
312 QXP 0.445545 0.767442
313 GEK 0.445545 0.740741
314 4YB 0.445455 0.764045
315 62F 0.444444 0.864198
316 FNK 0.444444 0.806818
317 V47 0.444444 0.763158
318 AAM 0.444444 0.944444
319 Z5A 0.443548 0.761364
320 WSA 0.442478 0.790698
321 AMZ 0.44186 0.891892
322 C2R 0.44186 0.88
323 PLP AAD 0.441667 0.717391
324 12D 0.441441 0.767442
325 XNP 0.440678 0.851852
326 RFL 0.437956 0.823529
327 62X 0.436893 0.670455
328 N6P 0.436893 0.890411
329 NWQ 0.436782 0.72
330 AIR 0.433735 0.876712
331 N5O 0.433333 0.766234
332 GP3 0.43299 0.897436
333 A6D 0.432692 0.705882
334 QXG 0.432692 0.758621
335 V1N 0.431193 0.893333
336 649 0.429825 0.747253
337 R2V 0.428571 0.767442
338 NA0 0.428571 0.907895
339 GP2 0.428571 0.910256
340 GDP 0.428571 0.896104
341 0UM 0.427184 0.702381
342 KYB 0.427184 0.73494
343 DCA 0.42623 0.825581
344 ETB 0.42623 0.835294
345 8Q2 0.426087 0.775281
346 9JJ 0.425532 0.841463
347 GNH 0.424242 0.884615
348 NAP 0.424 0.92
349 N5A 0.423913 0.74026
350 K2H 0.423077 0.7375
351 PUA 0.422764 0.8625
352 APU 0.422414 0.871795
353 101 0.422222 0.855263
354 K2W 0.422018 0.743902
355 3AD 0.421687 0.808219
356 KY2 0.421569 0.73494
357 FA9 0.42069 0.865854
358 TAP 0.420635 0.884615
359 TM1 0.420561 0.755814
360 P5F 0.41958 0.825581
361 0T1 0.419355 0.825581
362 COA 0.419355 0.825581
363 K15 0.419048 0.686047
364 NYZ 0.418367 0.910256
365 7RP 0.417582 0.902778
366 S8M 0.417476 0.7625
367 NHD 0.416667 0.881579
368 K38 0.416667 0.759494
369 GTP 0.415842 0.896104
370 K2K 0.415094 0.740741
371 FAJ 0.414966 0.833333
372 FCX 0.414062 0.797753
373 KL2 0.413793 0.815789
374 F2N 0.413793 0.816092
375 Q34 0.413793 0.678161
376 7RA 0.413043 0.931507
377 AS 0.413043 0.835443
378 G1R 0.411765 0.884615
379 K2R 0.411215 0.881579
380 SXZ 0.411215 0.714286
381 QQY 0.411111 0.794872
382 ACK 0.411111 0.837838
383 DZ4 0.41 0.883117
384 30N 0.409449 0.755319
385 1DG 0.409449 0.897436
386 DG1 0.409449 0.897436
387 J7V 0.409449 0.813953
388 AMX 0.409449 0.835294
389 CAO 0.409449 0.797753
390 COS 0.409449 0.806818
391 K3H 0.409091 0.731707
392 KYE 0.409091 0.717647
393 NAD BBN 0.408759 0.821429
394 8BR 0.408602 0.883117
395 EO7 0.408602 0.770115
396 9BG 0.408333 0.873418
397 NVA 2AD 0.408163 0.7625
398 9GM 0.407767 0.873418
399 D3Y 0.407767 0.792208
400 GSP 0.407767 0.851852
401 G2P 0.407767 0.910256
402 GNP 0.407767 0.873418
403 KY5 0.407407 0.728395
404 CC5 0.407407 0.819444
405 KB1 0.407407 0.702381
406 N01 0.406504 0.881579
407 SCO 0.40625 0.825581
408 CMX 0.40625 0.825581
409 HDV 0.405941 0.87013
410 Q2P 0.404959 0.678161
411 2BA 0.404255 0.890411
412 CMP 0.404255 0.876712
413 ACO 0.403101 0.797753
414 FAM 0.403101 0.806818
415 NAD CJ3 0.402878 0.793103
416 2VA 0.402062 0.779221
417 KY8 0.401869 0.731707
418 3NZ 0.401869 0.78481
419 CZF 0.4 0.906667
420 HAX 0.4 0.806818
421 QQX 0.4 0.78481
422 OZP 0.4 0.731707
423 26A 0.4 0.74359
424 NX8 0.4 0.719512
Similar Ligands (3D)
Ligand no: 1; Ligand: ACP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 ADP ALF 0.9672
2 ALF GDP 0.9574
3 GDP ALF 0.9543
4 GDP BEF 0.9527
5 ADP AF3 0.9456
6 GDP AF3 0.9455
7 BEF GDP 0.9450
8 DBG 0.9389
9 UTP 0.9261
10 GDP MG 0.9218
11 MGT 0.9160
12 DGT 0.9114
13 MGP 0.9094
14 MGO 0.9077
15 TTP 0.9066
16 CTP 0.9009
17 Y9Z 0.9008
18 ADP VO4 0.8876
19 DCP 0.8847
20 GAV 0.8811
21 UNP 0.8752
22 2KH 0.8740
23 GH3 0.8712
24 DGI 0.8664
25 MOD 0.8652
26 IDP 0.8650
27 DUT 0.8592
28 M7G 0.8562
29 DUP 0.8558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XCL; Ligand: AGS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xcl.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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