Receptor
PDB id Resolution Class Description Source Keywords
2AO6 1.89 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE HUMAN ANDROGEN RECEPTOR LIGAND BIND BOUND WITH TIF2(III) 740-753 PEPTIDE AND R1881 HOMO SAPIENS CRYSTAL STRUCTURE; HUMAN ANDROGEN RECEPTOR LIGAND BINDING DOTRANSCRIPTIONAL INTERMEDIARY FACTOR 2 740-753; R188 TRANSC
Ref.: STRUCTURAL BASIS FOR ANDROGEN RECEPTOR INTERDOMAIN COACTIVATOR INTERACTIONS SUGGESTS A TRANSITION IN N RECEPTOR ACTIVATION FUNCTION DOMINANCE MOL.CELL V. 16 425 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R18 A:1001;
 Valid;
 none;
 submit data
284.393 C19 H24 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: R18; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R18 1 1
2 17H 0.526316 0.918919
Similar Ligands (3D)
Ligand no: 1; Ligand: R18; Similar ligands found: 157
No: Ligand Similarity coefficient
1 NDR 0.9737
2 17M 0.9729
3 6VW 0.9626
4 ESR 0.9618
5 DHT 0.9600
6 EST 0.9594
7 AON 0.9556
8 ASD 0.9543
9 NOG 0.9534
10 EQU 0.9521
11 5SD 0.9512
12 AOM 0.9511
13 TES 0.9499
14 J3Z 0.9456
15 AOX 0.9448
16 AND 0.9444
17 ANB 0.9440
18 3WF 0.9438
19 AOI 0.9414
20 FFA 0.9379
21 ECS 0.9295
22 NQ8 0.9281
23 ESL 0.9256
24 ESZ 0.9250
25 STR 0.9248
26 PLO 0.9170
27 CUE 0.9168
28 ANO 0.9159
29 BDT 0.9132
30 18E 0.9037
31 1DR 0.9033
32 6ZE 0.9014
33 CX6 0.8976
34 8SK 0.8946
35 PIC 0.8935
36 0OK 0.8925
37 ESM 0.8917
38 HCY 0.8904
39 1CA 0.8886
40 NDD 0.8880
41 1V3 0.8874
42 GEN 0.8862
43 CI2 0.8859
44 RHN 0.8851
45 PDN 0.8850
46 M3F 0.8841
47 397 0.8840
48 IXM 0.8836
49 272 0.8834
50 7G0 0.8827
51 EES 0.8826
52 DX2 0.8814
53 D9Z 0.8812
54 JF8 0.8806
55 NPX 0.8790
56 1V4 0.8789
57 XYP XYP 0.8784
58 JOB 0.8782
59 AP6 0.8779
60 AQN 0.8773
61 W23 0.8773
62 DFL 0.8771
63 BRY 0.8769
64 0DF 0.8767
65 20D 0.8766
66 WG8 0.8763
67 NRA 0.8758
68 C0R 0.8757
69 EED 0.8755
70 5OR 0.8752
71 ZK5 0.8749
72 QS4 0.8745
73 E6Q 0.8743
74 WV7 0.8742
75 LFN 0.8740
76 1V8 0.8739
77 Q0K 0.8733
78 0LA 0.8733
79 PRL 0.8733
80 DX7 0.8727
81 RSV 0.8726
82 26A 0.8721
83 WLH 0.8716
84 6BK 0.8715
85 H52 0.8714
86 1HP 0.8710
87 YZ9 0.8708
88 1V1 0.8707
89 AZN 0.8707
90 0UL 0.8703
91 K7H 0.8702
92 40N 0.8700
93 5XL 0.8697
94 PIQ 0.8696
95 BIH 0.8693
96 A73 0.8693
97 0J4 0.8693
98 CHQ 0.8691
99 X2M 0.8690
100 0FR 0.8688
101 4CN 0.8688
102 124 0.8683
103 6QT 0.8680
104 47X 0.8673
105 DY9 0.8672
106 25F 0.8671
107 OLU 0.8670
108 789 0.8665
109 AS4 0.8665
110 AO 0.8665
111 SAU 0.8664
112 A5Q 0.8664
113 MBT 0.8664
114 2WU 0.8663
115 120 0.8661
116 JRO 0.8660
117 1FL 0.8659
118 S98 0.8659
119 TUA 0.8658
120 VUP 0.8657
121 1XS 0.8653
122 TKT 0.8650
123 BMZ 0.8644
124 1WO 0.8643
125 XYS XYS 0.8641
126 SZ5 0.8637
127 801 0.8635
128 HH6 0.8631
129 79X 0.8627
130 5VU 0.8627
131 SDN 0.8620
132 2JX 0.8617
133 4ZF 0.8617
134 3UG 0.8613
135 3F4 0.8611
136 CR4 0.8602
137 6JO 0.8601
138 NPS 0.8597
139 HNT 0.8592
140 HMX 0.8589
141 2GQ 0.8585
142 XYS XYP 0.8582
143 ZTW 0.8579
144 6WL 0.8570
145 JAD 0.8568
146 5ER 0.8565
147 F4U 0.8562
148 39Z 0.8559
149 4AU 0.8559
150 HUL 0.8551
151 LI7 0.8544
152 651 0.8535
153 6FB 0.8533
154 H4B 0.8527
155 T1N 0.8526
156 AGI 0.8519
157 6JM 0.8511
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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