Receptor
PDB id Resolution Class Description Source Keywords
1T65 1.66 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ANDROGEN RECEPTOR LIGAND BINDING DOMAIN WITH DHT AND A PEPTIDE DERIVED FORM ITS P HYSIOLOGICAL COACTIVATOR GRIP1 NR BOX 2 BOUND IN A NON- HE LICAL CONFORMATION HOMO SAPIENS ANDROGEN RECEPTOR LIGAND BINDING DOMAIN GRIP1 NR BOX2 COACTIVATORS CRYSTAL STRUCTURE NON-HELICAL HORMONE/GROWTH FACTOR COMPLEX
Ref.: THE MOLECULAR MECHANISMS OF COACTIVATOR UTILIZATION IN LIGAND-DEPENDENT TRANSACTIVATION BY THE ANDROGEN RECEPTOR. J.BIOL.CHEM. V. 280 8060 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHT A:931;
Valid;
none;
submit data
290.44 C19 H30 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 263 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 196 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 (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DHT; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 BDT 1 1
2 DHT 1 1
3 CI2 0.602941 0.78125
4 3KL 0.551282 0.805556
5 5SD 0.536232 0.78125
6 ANO 0.536232 0.78125
7 AON 0.530303 0.935484
8 AOM 0.530303 0.935484
9 ENM 0.472527 0.659091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V49; Ligand: PK0; Similar sites found: 161
This union binding pocket(no: 1) in the query (biounit: 3v49.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MWE TCE 0.006829 0.43792 None
2 1XZ3 ICF 0.01688 0.43292 None
3 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01006 0.42012 None
4 2VWA PTY 0.02 0.4176 None
5 5A7C 5D4 0.01763 0.41755 None
6 1L0I PSR 0.04031 0.40493 None
7 2CB8 MYA 0.03534 0.40387 None
8 4UYG 73B 0.03435 0.40226 None
9 4OAS 2SW 0.01661 0.40182 None
10 5AIP 4HP 0.03017 0.40169 None
11 3P9T TCL 0.0175 0.40815 1.82648
12 1UKW FAD 0.004757 0.40942 1.8797
13 5XNA SHV 0.01042 0.42929 2.17391
14 5CHR 4NC 0.006528 0.44175 2.18978
15 4MRP GSH 0.002991 0.46778 2.25564
16 5U5G 7VD 0.01885 0.41486 2.25564
17 2BP1 FLC 0.02912 0.40943 2.25564
18 4B1V LAB 0.02038 0.40485 2.25564
19 2XN5 FUN 0.009341 0.42171 2.63158
20 3B9Z CO2 0.03635 0.41503 2.63158
21 1KPG 16A 0.009998 0.40515 2.63158
22 1XMY ROL 0.02682 0.40272 2.63158
23 1SBR VIB 0.009486 0.43047 3
24 4RW3 TDA 0.00507 0.43988 3.00752
25 1GVE CIT 0.0162 0.41643 3.00752
26 2Q8H TF4 0.022 0.40403 3.00752
27 4M52 M52 0.01407 0.40174 3.00752
28 3KYQ DPV 0.01015 0.42893 3.01508
29 1NF8 BOG 0.001735 0.47393 3.38164
30 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01355 0.43843 3.38346
31 5KOD IAC 0.02072 0.41713 3.38346
32 2C0U FAD NBT 0.006995 0.40886 3.38346
33 2Z9I GLY ALA THR VAL 0.02742 0.40819 3.38346
34 3SE5 ANP 0.0137 0.40228 3.38346
35 1TV5 N8E 0.003746 0.46166 3.7594
36 2G2Y MLI 0.03521 0.40236 3.7594
37 4ORM ORO 0.02699 0.40129 3.7594
38 4ORM FMN 0.02699 0.40129 3.7594
39 4ORM 2V6 0.02699 0.40129 3.7594
40 2Q4X HMH 0.007418 0.43821 4.0724
41 2F2G HMH 0.01131 0.4259 4.0724
42 3TDC 0EU 0.00111 0.52495 4.13534
43 4M51 BEZ 0.02113 0.40571 4.13534
44 3IA4 MTX 0.00995 0.41238 4.32099
45 1JGS SAL 0.001817 0.45856 4.34783
46 1J78 OLA 0.00405 0.456 4.51128
47 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.02491 0.41288 4.60251
48 1Q3A NGH 0.006438 0.43433 4.84848
49 5UC9 MYR 0.03533 0.40211 4.86726
50 2JHP GUN 0.002795 0.45144 4.88722
51 3HP9 CF1 0.02486 0.41562 4.88722
52 4XNV BUR 0.01909 0.4107 4.88722
53 4URN NOV 0.0316 0.40443 4.88889
54 5CKS GAL 0.009104 0.43192 5.26316
55 1A05 IPM 0.02557 0.40917 5.26316
56 3W54 RNB 0.0105 0.40419 5.26316
57 3KP6 SAL 0.00215 0.47374 5.29801
58 2YLD CMO 0.01508 0.42527 5.51181
59 3R1V AZB 0.003982 0.40346 5.51181
60 3DFR MTX 0.01441 0.40844 5.55556
61 4I3G BGC 0.009351 0.42609 5.6391
62 3KDJ A8S 0.008274 0.4055 5.6391
63 1ZGA HMK 0.01917 0.40242 5.6391
64 5CX6 CDP 0.004776 0.44882 6.01504
65 1OW4 2AN 0.01466 0.40808 6.20155
66 4V3I ASP LEU THR ARG PRO 0.01707 0.42108 6.22568
67 5AHS FAD 0.006109 0.41133 6.39098
68 3HNC TTP 0.009661 0.40931 6.76692
69 3TL1 JRO 0.003247 0.45475 6.91824
70 3Q8G PEE 0.008595 0.41748 7.14286
71 3GXO MQA 0.02129 0.40786 7.14286
72 4YSX E23 0.02776 0.40602 7.14286
73 5V4R MGT 0.01334 0.43444 7.40741
74 3G9E RO7 0.000702 0.44594 7.89474
75 3HYW DCQ 0.04582 0.40096 7.89474
76 2PRG BRL 0.001148 0.40088 7.89474
77 2HHP FLC 0.0005867 0.49549 8.27068
78 2ZUV NDG 0.02168 0.41167 8.27068
79 1QY8 RDI 0.01407 0.40174 8.64662
80 5DCH 1YO 0.02901 0.40725 8.85417
81 3G4Q MCH 0.01594 0.40631 8.90411
82 3R9V DXC 0.03014 0.40714 9.02256
83 2JAP J01 0.01318 0.4185 9.31174
84 1R6N 434 0.007557 0.43879 9.47867
85 5MOB A8S 0.01059 0.41902 9.48276
86 3RET PYR 0.005629 0.42408 9.90099
87 3RET SAL 0.005629 0.42408 9.90099
88 5UGW GSH 0.001847 0.49024 10.2857
89 5B25 4QJ 0.008799 0.41119 10.5263
90 1DTL BEP 0.0106 0.41492 10.559
91 2ALG DAO 0.03085 0.40416 10.8696
92 3KO0 TFP 0.02841 0.4089 10.8911
93 5FUS DAO 0.01552 0.40688 10.9023
94 4DS8 A8S 0.00481 0.42731 11.9617
95 5FQ0 FLC 0.02797 0.40905 12.2807
96 1N4H REA 0.006539 0.40051 12.3552
97 5MES 7LT 0.008906 0.41858 12.782
98 5X8Q 82R 0.01111 0.40308 12.7907
99 1NQ7 ARL 0.006546 0.40669 13.1148
100 3KDU NKS 0.0001487 0.49006 13.1579
101 3ET1 ET1 0.0003951 0.46851 13.1579
102 3FEI CTM 0.001411 0.4248 13.1579
103 2P54 735 0.001209 0.41869 13.1579
104 1K7L 544 0.002049 0.40986 13.1579
105 4OIC A8S 0.005499 0.42063 13.9098
106 3L1N PLM 0.02163 0.41173 13.9175
107 5OCA 9QZ 0.0003264 0.51495 14.2857
108 2Z77 NCA 0.01624 0.41825 15.1079
109 4RJD TFP 0.03304 0.40461 15.1515
110 3KMR EQN 0.0007081 0.4527 15.4135
111 1DB1 VDX 0.00005961 0.48891 15.444
112 2XEM SSV 0.009188 0.42207 16
113 2LBD REA 0.0006145 0.43596 16.1654
114 1RL4 BL5 0.0114 0.40164 16.4894
115 1FCZ 156 0.0007794 0.43532 18.2979
116 5U83 ZN8 0.02441 0.40896 18.8679
117 1XVB 3BR 0.007694 0.42589 19.4118
118 2WDQ CBE 0.02785 0.40836 20.8696
119 1XAP TTB 0.0002907 0.46524 22.1805
120 4DM8 REA 0.001072 0.4332 22.1805
121 4DK7 0KS 0.000009234 0.5359 23.4818
122 3IPQ 965 0.0001341 0.43599 24.0602
123 3BEJ MUF 0.0001482 0.45235 24.3697
124 3DCT 064 0.0001007 0.4674 24.6809
125 5ICK FEZ 0.0005627 0.45711 25.3275
126 3RUU 37G 0.00008462 0.45127 25.3275
127 4QJR PIZ 0.0009352 0.42408 26.1224
128 1ZDT PEF 0.003395 0.40243 26.556
129 1M13 HYF 0.00005372 0.48917 27.0677
130 1NRL SRL 0.0002073 0.47159 27.0677
131 1YMT DR9 0.0003494 0.45097 27.6423
132 3ET3 ET1 0.0002876 0.46544 29.3233
133 5AAV GW5 0.00000005584 0.43206 30.9524
134 2QA8 GEN 0.000000004317 0.71232 31.0078
135 2QZO KN1 0.000000002893 0.69058 31.0078
136 3UU7 2OH 0.000002745 0.61453 31.0757
137 2E2R 2OH 0.00000006128 0.61664 31.1475
138 2QE4 JJ3 0.00000001773 0.45357 31.4516
139 1YYE 196 0.0000000006753 0.75029 31.5789
140 2BJ4 OHT 0.000000002504 0.61617 31.746
141 1YUC EPH 0.0004485 0.44143 31.7647
142 3UUA 0CZ 0.0000001361 0.66075 31.8725
143 3UUD EST 0.000000002044 0.58075 31.8725
144 1YOK P6L 0.0001554 0.41504 32.0312
145 1PZL MYR 0.0000973 0.49596 32.4895
146 5UNJ RJW 0.0001529 0.49238 33.4694
147 3FS1 MYR 0.00004436 0.44789 33.4783
148 2I0G I0G 0.00000001273 0.66973 33.8521
149 1U3R 338 0.0000000008172 0.72481 35.2697
150 3AQT RCO 0.02132 0.41669 36.3636
151 1HG4 LPP 0.0007914 0.42137 36.4662
152 1FBY REA 0.00002852 0.4939 37.2385
153 1YP0 PEF 0.001352 0.42902 37.2385
154 1FM9 9CR 0.00003353 0.46895 37.395
155 1FM9 570 0.0006097 0.44422 37.395
156 1DKF OLA 0.000007683 0.55915 38.1974
157 1DKF BMS 0.000299 0.45625 38.1974
158 1XIU REA 0.00005258 0.50801 38.2609
159 4M8E 29V 0.0000156 0.50956 38.5281
160 4POJ 2VP 0.0000151 0.49607 38.5281
161 3H0A 9RA 0.0000404 0.46208 39.4737
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