Receptor
PDB id Resolution Class Description Source Keywords
1T79 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ANDROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH A FXXLW MOTIF PAN TROGLODYTES NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING DOMAIN AF-2 ANDROGEN TESTOSTERONE DHT ALPHA-HELICAL SANDWICH HORMONE/GROWTH FACTOR RECEPTOR COMPLEX
Ref.: RECOGNITION AND ACCOMMODATION AT THE ANDROGEN RECEPTOR COACTIVATOR BINDING INTERFACE. PLOS BIOL. V. 2 E274 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHT A:200;
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 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: DHT; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DHT 1 1
2 BDT 1 1
3 CI2 0.602941 0.78125
4 NQ8 0.552239 0.741935
5 3KL 0.551282 0.805556
6 ANO 0.536232 0.78125
7 5SD 0.536232 0.78125
8 AOM 0.530303 0.935484
9 AON 0.530303 0.935484
10 ENM 0.472527 0.659091
11 Q6J 0.432432 0.966667
Similar Ligands (3D)
Ligand no: 1; Ligand: DHT; Similar ligands found: 176
No: Ligand Similarity coefficient
1 TES 1.0000
2 AND 0.9940
3 ASD 0.9936
4 AOX 0.9915
5 ANB 0.9904
6 AOI 0.9871
7 6VW 0.9790
8 FFA 0.9782
9 ESR 0.9734
10 EST 0.9681
11 EQU 0.9623
12 STR 0.9621
13 R18 0.9600
14 PLO 0.9574
15 ECS 0.9521
16 ESL 0.9471
17 J3Z 0.9471
18 17M 0.9439
19 ESZ 0.9348
20 NDR 0.9318
21 1CA 0.9282
22 ESM 0.9237
23 CUE 0.9184
24 17H 0.9109
25 C0R 0.9102
26 NOG 0.9088
27 CX6 0.9073
28 3WF 0.9060
29 1DR 0.9053
30 AS4 0.9049
31 PDN 0.9018
32 XYP XYP 0.9009
33 TUA 0.8979
34 18E 0.8957
35 HCY 0.8945
36 GEN 0.8945
37 272 0.8930
38 IXM 0.8925
39 39Z 0.8925
40 8SK 0.8924
41 0NJ 0.8903
42 397 0.8901
43 9CE 0.8894
44 0OK 0.8890
45 DX2 0.8885
46 X2M 0.8883
47 7G0 0.8870
48 ZK5 0.8867
49 3G6 0.8865
50 BRY 0.8865
51 EES 0.8862
52 SDN 0.8862
53 1V4 0.8858
54 A73 0.8849
55 ADL 0.8848
56 1V1 0.8848
57 PRL 0.8845
58 M3F 0.8839
59 E6Q 0.8838
60 YZ9 0.8838
61 DFL 0.8836
62 1FL 0.8829
63 6ZE 0.8827
64 NDD 0.8821
65 AP6 0.8816
66 20D 0.8813
67 PIQ 0.8797
68 NRA 0.8797
69 RHN 0.8795
70 0FR 0.8793
71 EED 0.8784
72 DX7 0.8780
73 MBT 0.8779
74 120 0.8777
75 7G2 0.8776
76 25F 0.8776
77 1V3 0.8773
78 K7H 0.8771
79 WG8 0.8770
80 27F 0.8765
81 OTA 0.8764
82 HH6 0.8764
83 WLH 0.8756
84 789 0.8755
85 LFN 0.8755
86 VUP 0.8750
87 XYS XYS 0.8749
88 LUM 0.8741
89 AQN 0.8736
90 0UL 0.8734
91 BMZ 0.8732
92 6BK 0.8731
93 XYS XYP 0.8729
94 2WU 0.8728
95 1EL 0.8728
96 4ZF 0.8725
97 DEX 0.8724
98 TUV 0.8724
99 1HP 0.8722
100 D9Z 0.8722
101 2GQ 0.8717
102 1YL 0.8714
103 6QT 0.8711
104 801 0.8706
105 4CN 0.8705
106 1V8 0.8705
107 5XL 0.8702
108 6DQ 0.8701
109 5OR 0.8700
110 4AU 0.8700
111 0DF 0.8699
112 P4L 0.8699
113 S98 0.8693
114 OLU 0.8693
115 79X 0.8691
116 QUE 0.8690
117 QS4 0.8689
118 Z94 0.8688
119 M3W 0.8684
120 Z21 0.8678
121 WV7 0.8677
122 CR4 0.8675
123 BIH 0.8675
124 UAY 0.8674
125 AO 0.8673
126 7L4 0.8669
127 ZSP 0.8667
128 LI7 0.8661
129 IQZ 0.8659
130 RSV 0.8658
131 1UZ 0.8658
132 3F4 0.8657
133 JF8 0.8657
134 HUL 0.8654
135 AGI 0.8654
136 124 0.8648
137 SZ5 0.8640
138 1XS 0.8638
139 Q0K 0.8638
140 HNT 0.8635
141 0LA 0.8627
142 47X 0.8627
143 F40 0.8625
144 2V4 0.8624
145 JRO 0.8621
146 6FB 0.8615
147 5VU 0.8613
148 CHQ 0.8612
149 FT2 0.8600
150 V13 0.8600
151 E9L 0.8599
152 BIO 0.8599
153 3WL 0.8598
154 7FZ 0.8596
155 CDJ 0.8592
156 H4B 0.8591
157 NPX 0.8581
158 5ER 0.8580
159 A9B 0.8579
160 2QV 0.8575
161 3UG 0.8574
162 9JT 0.8571
163 30Q 0.8570
164 HRM 0.8569
165 SAU 0.8568
166 CMP 0.8565
167 WS6 0.8564
168 A5Q 0.8563
169 VT3 0.8560
170 II4 0.8560
171 ZTW 0.8538
172 AD3 0.8523
173 5E5 0.8523
174 1CE 0.8522
175 DY9 0.8514
176 4GU 0.8509
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
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