Receptor
PDB id Resolution Class Description Source Keywords
2Q7K 1.8 Å NON-ENZYME: SIGNAL_HORMONE THE ANDROGEN RECEPTOR PROSTATE CANCER MUTANT H874Y LIGAND BI DOMAIN BOUND WITH TESTOSTERONE AND AN AR 20-30 PEPTIDE HOMO SAPIENS ANDROGEN RECEPTOR PROSTATE CANCER MUTANT H874Y LIGAND BINDINTESTOSETERONE N-TERMINAL AR PEPTIDE HORMONE
Ref.: MODULATION OF ANDROGEN RECEPTOR ACTIVATION FUNCTION TESTOSTERONE AND DIHYDROTESTOSTERONE. J.BIOL.CHEM. V. 282 25801 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:301;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:302;
A:303;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TES A:304;
Valid;
none;
submit data
288.424 C19 H28 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V49 1.7 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF AR LBD WITH ACTIVATOR PEPTIDE AND SARM INHIBITO HOMO SAPIENS DIARYLHYDANTOIN SYNTHESIS SARM ANTIANDROGEN LIGAND BINDIDOMAIN TESTOSTERONE DIHYDROTESTOSTERONE TRANSCRIPTION S(SELECTIVE ANDROGEN RECEPTOR MODULATOR)
Ref.: DISCOVERY OF DIARYLHYDANTOINS AS NEW SELECTIVE ANDR RECEPTOR MODULATORS. J.MED.CHEM. V. 55 8225 2012
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
33 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 6W9M - TUV C22 H28 O4 C[C@@H]1C[....
36 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
37 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
38 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
39 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
40 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
41 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
42 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
43 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
44 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
45 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
46 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
47 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
48 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
49 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
50 2A3I - C0R C21 H30 O4 C[C@]12CCC....
51 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
52 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
53 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
54 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
55 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
56 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
57 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
58 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
59 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
60 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
61 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
62 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
63 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
64 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
65 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
66 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
67 4LSJ Ki = 0.268 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
68 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TES; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 TES 1 1
2 FFA 1 1
3 3G6 0.621622 0.868421
4 STR 0.619718 0.833333
5 1CA 0.6 0.785714
6 K2B 0.5625 0.763158
7 TH2 0.555556 0.829268
8 ASD 0.542857 0.833333
9 DL4 0.541176 0.85
10 6VW 0.405063 0.971429
Similar Ligands (3D)
Ligand no: 1; Ligand: TES; Similar ligands found: 187
No: Ligand Similarity coefficient
1 DHT 1.0000
2 5SD 0.9966
3 AOM 0.9948
4 ANB 0.9945
5 AND 0.9942
6 AOX 0.9900
7 AOI 0.9887
8 NQ8 0.9794
9 ANO 0.9744
10 AON 0.9739
11 ESR 0.9671
12 BDT 0.9639
13 PLO 0.9572
14 EST 0.9542
15 J3Z 0.9506
16 R18 0.9499
17 EQU 0.9480
18 17M 0.9356
19 NDR 0.9258
20 CI2 0.9246
21 CUE 0.9225
22 ESZ 0.9190
23 ECS 0.9170
24 ESL 0.9145
25 C0R 0.9122
26 NOG 0.9110
27 CX6 0.9076
28 GEN 0.9069
29 AS4 0.9042
30 PDN 0.9030
31 17H 0.9022
32 397 0.9010
33 HCY 0.8999
34 E6Q 0.8976
35 272 0.8964
36 1DR 0.8959
37 XYP XYP 0.8938
38 4CN 0.8923
39 EES 0.8918
40 TUA 0.8917
41 DX2 0.8913
42 IXM 0.8900
43 ZK5 0.8894
44 DX7 0.8892
45 8SK 0.8884
46 9CE 0.8874
47 ESM 0.8872
48 18E 0.8860
49 SDN 0.8860
50 X2M 0.8840
51 DFL 0.8840
52 BRY 0.8838
53 M3F 0.8838
54 1V4 0.8830
55 4FC 0.8825
56 HH6 0.8823
57 1FL 0.8823
58 3WF 0.8822
59 K7H 0.8821
60 ADL 0.8820
61 PRL 0.8814
62 0UL 0.8810
63 6DQ 0.8802
64 YZ9 0.8792
65 EED 0.8791
66 L2K 0.8790
67 0FR 0.8790
68 AP6 0.8789
69 7EH 0.8782
70 1V1 0.8779
71 PIQ 0.8779
72 0NJ 0.8776
73 A73 0.8774
74 20D 0.8771
75 3F4 0.8770
76 79X 0.8770
77 TUV 0.8765
78 7G0 0.8758
79 NKI 0.8757
80 XYS XYS 0.8756
81 0DF 0.8755
82 RHN 0.8755
83 QNM 0.8754
84 DEX 0.8752
85 NRA 0.8752
86 1HP 0.8747
87 MBT 0.8744
88 NDD 0.8741
89 39Z 0.8740
90 WLH 0.8735
91 25F 0.8733
92 G2V 0.8726
93 HNT 0.8725
94 4ZF 0.8723
95 RSV 0.8721
96 789 0.8718
97 XYS XYP 0.8717
98 SZ5 0.8717
99 LFN 0.8716
100 WS6 0.8713
101 2WU 0.8713
102 5OR 0.8713
103 47X 0.8710
104 6ZE 0.8705
105 WG8 0.8704
106 6BK 0.8700
107 7G2 0.8700
108 S98 0.8695
109 5VU 0.8692
110 ZSP 0.8691
111 120 0.8690
112 AQN 0.8684
113 6QT 0.8684
114 6H2 0.8681
115 FT2 0.8681
116 VUP 0.8679
117 3WL 0.8678
118 5XL 0.8677
119 1YL 0.8675
120 LUM 0.8672
121 1V8 0.8670
122 2GQ 0.8667
123 DY9 0.8666
124 M3W 0.8665
125 F40 0.8664
126 FYR 0.8664
127 CR4 0.8661
128 1TJ 0.8660
129 D9Z 0.8659
130 30Q 0.8659
131 LI7 0.8658
132 801 0.8658
133 OA4 0.8642
134 DX8 0.8641
135 WV7 0.8640
136 OLU 0.8639
137 H4B 0.8637
138 Z21 0.8636
139 BMZ 0.8630
140 UAY 0.8629
141 5ER 0.8628
142 9KZ 0.8627
143 IQZ 0.8626
144 Q0K 0.8626
145 7FZ 0.8622
146 124 0.8622
147 WS7 0.8622
148 CHQ 0.8619
149 JF8 0.8619
150 5S9 0.8619
151 2V4 0.8618
152 ADN 0.8617
153 1EL 0.8616
154 1CE 0.8615
155 BIO 0.8613
156 1N7 0.8609
157 AZN 0.8603
158 122 0.8600
159 QUE 0.8596
160 NYJ 0.8594
161 V13 0.8593
162 JRO 0.8590
163 II4 0.8590
164 9JT 0.8590
165 VT3 0.8589
166 5AD 0.8589
167 IDZ 0.8587
168 QS4 0.8575
169 16G 0.8574
170 0LA 0.8573
171 BIH 0.8570
172 E9L 0.8568
173 1XS 0.8564
174 6JM 0.8562
175 08C 0.8561
176 TFX 0.8559
177 H2W 0.8554
178 YE6 0.8550
179 GAL FUC 0.8546
180 RDT 0.8540
181 ZTW 0.8538
182 MR4 0.8538
183 AD3 0.8536
184 135 0.8530
185 SAU 0.8518
186 2QV 0.8518
187 NPX 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V49; Ligand: PK0; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 3v49.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 6.55022
2 2QZO KN1 31.0078
3 2QA8 GEN 31.0078
4 2QA8 GEN 31.0078
5 4TV1 36M 31.0757
6 4TUZ 36J 31.3725
7 4TUZ 36J 31.3725
8 1YYE 196 31.5789
9 1YYE 196 31.5789
10 3UUD EST 31.8725
11 3UUD EST 31.8725
12 3UUD EST 31.8725
13 3UUD EST 31.8725
14 1U3R 338 35.2697
15 1U3R 338 35.2697
APoc FAQ
Feedback