Receptor
PDB id Resolution Class Description Source Keywords
4HLW 2.5 Å NON-ENZYME: SIGNAL_HORMONE TARGETING THE BINDING FUNCTION 3 (BF3) SITE OF THE HUMAN AND RECEPTOR THROUGH VIRTUAL SCREENING. 2. DEVELOPMENT OF 2-((2P HENOXYETHYL) THIO)-1H-BENZOIMIDAZOLE DERIVATIVES. HOMO SAPIENS NUCLEAR HORMONE RECEPTOR ANDROGEN BINDING DOMAIN TRANSCRIPFACTOR TRANSCRIPTION
Ref.: TARGETING THE BINDING FUNCTION 3 (BF3) SITE OF THE RECEPTOR THROUGH VIRTUAL SCREENING. 2. DEVELOPMENT 2-((2-PHENOXYETHYL) THIO)-1H-BENZIMIDAZOLE DERIVATI J.MED.CHEM. V. 56 1136 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TES A:1001;
 Valid;
 none;
 submit data
288.424 C19 H28 O2 C[C@]...
17W A:1002;
 Valid;
 none;
 submit data
270.349 C15 H14 N2 O S c1ccc...
SO4 A:1004;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL A:1003;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AX9 1.65 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ANDROGEN RECEPTOR LIGAND BINDING DO COMPLEX WITH R-3 HOMO SAPIENS TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR ACCOMMODATION OF NONSTEROIDAL IN THE ANDROGEN RECEPTOR J.BIOL.CHEM. V. 280 37747 2005
Members (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 families.
1 1XNN Ki = 0.5 nM HYQ C20 H18 N2 O4 c1ccc2c(c1....
2 2AMA - DHT C19 H30 O2 C[C@]12CCC....
3 2AX9 Ki = 0.3 nM BHM C11 H10 Br F3 N2 O4 C[C@](CBr)....
4 2AMB - 17H C21 H28 O2 CC[C@@]1(C....
5 4OEA - DHT C19 H30 O2 C[C@]12CCC....
6 3B67 - B67 C17 H10 F8 N2 O5 C[C@](COc1....
7 2PIU - DHT C19 H30 O2 C[C@]12CCC....
8 2YLO - TES C19 H28 O2 C[C@]12CC[....
9 2PNU - ENM C27 H36 F2 O3 C[C@]12CCC....
10 4HLW - 17W C15 H14 N2 O S c1ccc(cc1)....
11 2PIQ - RB1 C16 H19 N5 O CC(C)(C)n1....
12 2HVC - LGD C14 H9 F9 N2 O c1cc2c(cc1....
13 2OZ7 - CA4 C24 H29 Cl O4 CC(=O)[C@]....
14 3B65 - 3B6 C18 H14 I N3 O3 C[C@](COc1....
15 5CJ6 Ki = 2.03 nM 51Y C14 H17 Cl N2 O Cc1c(ccc(c....
16 4QL8 ic50 = 0.7 nM JAD C15 H16 Cl N3 O2 Cc1c(ccc(c....
17 3B5R - B5R C18 H13 Cl F4 N2 O3 C[C@](COc1....
18 2AX8 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
19 2QPY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7T - DHT C19 H30 O2 C[C@]12CCC....
21 1Z95 Ki = 76 nM 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
22 3RLJ - RLJ C19 H14 F3 N3 O3 C[C@](COc1....
23 2AX7 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
24 3ZQT - TES C19 H28 O2 C[C@]12CC[....
25 1GS4 - ZK5 C21 H29 F O5 C[C@]12CCC....
26 2AM9 - TES C19 H28 O2 C[C@]12CC[....
27 3B66 - B66 C18 H16 F3 N3 O5 C[C@](COc1....
28 2PIT - DHT C19 H30 O2 C[C@]12CCC....
29 3G0W Ki = 0.3 nM LGB C15 H13 Cl F3 N3 O2 Cc1c(ccc(c....
30 1I38 - DHT C19 H30 O2 C[C@]12CCC....
31 2PIP - ICO C9 H7 N O2 c1ccc2c(c1....
32 5VO4 ic50 = 3.2 nM 9FG C12 H9 F N2 O Cn1c(ccc1c....
33 1E3G - R18 C19 H24 O2 C[C@@]1(CC....
34 3RLL - RLL C23 H16 F3 N3 O3 C[C@](COc1....
35 2AXA Ki = 6.1 nM FHM C17 H14 F4 N2 O5 C[C@](COc1....
36 2IHQ Ki = 3.2 nM LG7 C17 H13 N3 O3 c1ccc2c(c1....
37 3B68 - B68 C19 H18 F3 N3 O6 CC(=O)Nc1c....
38 2PIV - T3 C15 H12 I3 N O4 c1cc(c(cc1....
39 2PIX - FLF C14 H10 F3 N O2 c1ccc(c(c1....
40 2PIR - NK C7 H6 O2 c1ccc(c(c1....
41 2YHD Ki = 23 uM AV6 C17 H14 N2 O2 c1cc2cccc3....
42 2AX6 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
43 2PKL - DHT C19 H30 O2 C[C@]12CCC....
44 2PIO - DHT C19 H30 O2 C[C@]12CCC....
45 1XQ3 - R18 C19 H24 O2 C[C@@]1(CC....
46 5V8Q ic50 = 3.6 nM 97A C14 H13 F3 N2 O2 CC[C@H]1[C....
47 4OJB - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
48 2YLQ - TES C19 H28 O2 C[C@]12CC[....
49 1I37 - DHT C19 H30 O2 C[C@]12CCC....
50 2YLP - TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 3RY9 - 1CA C21 H30 O3 C[C@]12CC[....
2 1XNN Ki = 0.5 nM HYQ C20 H18 N2 O4 c1ccc2c(c1....
3 2AMA - DHT C19 H30 O2 C[C@]12CCC....
4 2AX9 Ki = 0.3 nM BHM C11 H10 Br F3 N2 O4 C[C@](CBr)....
5 2AMB - 17H C21 H28 O2 CC[C@@]1(C....
6 4OEA - DHT C19 H30 O2 C[C@]12CCC....
7 3B67 - B67 C17 H10 F8 N2 O5 C[C@](COc1....
8 2PIU - DHT C19 H30 O2 C[C@]12CCC....
9 2YLO - TES C19 H28 O2 C[C@]12CC[....
10 2PNU - ENM C27 H36 F2 O3 C[C@]12CCC....
11 4HLW - 17W C15 H14 N2 O S c1ccc(cc1)....
12 2PIQ - RB1 C16 H19 N5 O CC(C)(C)n1....
13 2HVC - LGD C14 H9 F9 N2 O c1cc2c(cc1....
14 2OZ7 - CA4 C24 H29 Cl O4 CC(=O)[C@]....
15 3B65 - 3B6 C18 H14 I N3 O3 C[C@](COc1....
16 5CJ6 Ki = 2.03 nM 51Y C14 H17 Cl N2 O Cc1c(ccc(c....
17 4QL8 ic50 = 0.7 nM JAD C15 H16 Cl N3 O2 Cc1c(ccc(c....
18 3B5R - B5R C18 H13 Cl F4 N2 O3 C[C@](COc1....
19 2AX8 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
20 2QPY - DHT C19 H30 O2 C[C@]12CCC....
21 1T7T - DHT C19 H30 O2 C[C@]12CCC....
22 1Z95 Ki = 76 nM 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 3RLJ - RLJ C19 H14 F3 N3 O3 C[C@](COc1....
24 2AX7 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
25 3ZQT - TES C19 H28 O2 C[C@]12CC[....
26 1GS4 - ZK5 C21 H29 F O5 C[C@]12CCC....
27 2AM9 - TES C19 H28 O2 C[C@]12CC[....
28 3B66 - B66 C18 H16 F3 N3 O5 C[C@](COc1....
29 2PIT - DHT C19 H30 O2 C[C@]12CCC....
30 3G0W Ki = 0.3 nM LGB C15 H13 Cl F3 N3 O2 Cc1c(ccc(c....
31 1I38 - DHT C19 H30 O2 C[C@]12CCC....
32 2PIP - ICO C9 H7 N O2 c1ccc2c(c1....
33 5VO4 ic50 = 3.2 nM 9FG C12 H9 F N2 O Cn1c(ccc1c....
34 1E3G - R18 C19 H24 O2 C[C@@]1(CC....
35 3RLL - RLL C23 H16 F3 N3 O3 C[C@](COc1....
36 2AXA Ki = 6.1 nM FHM C17 H14 F4 N2 O5 C[C@](COc1....
37 2IHQ Ki = 3.2 nM LG7 C17 H13 N3 O3 c1ccc2c(c1....
38 3B68 - B68 C19 H18 F3 N3 O6 CC(=O)Nc1c....
39 2PIV - T3 C15 H12 I3 N O4 c1cc(c(cc1....
40 2PIX - FLF C14 H10 F3 N O2 c1ccc(c(c1....
41 2PIR - NK C7 H6 O2 c1ccc(c(c1....
42 2YHD Ki = 23 uM AV6 C17 H14 N2 O2 c1cc2cccc3....
43 2AX6 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
44 2PKL - DHT C19 H30 O2 C[C@]12CCC....
45 2PIO - DHT C19 H30 O2 C[C@]12CCC....
46 1XQ3 - R18 C19 H24 O2 C[C@@]1(CC....
47 5V8Q ic50 = 3.6 nM 97A C14 H13 F3 N2 O2 CC[C@H]1[C....
48 4OJB - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
49 2YLQ - TES C19 H28 O2 C[C@]12CC[....
50 1I37 - DHT C19 H30 O2 C[C@]12CCC....
51 2YLP - TES C19 H28 O2 C[C@]12CC[....
52 3VHV ic50 = 510 nM LD1 C18 H13 N5 O2 S c1ccc(cc1)....
53 1YA3 - STR C21 H30 O2 CC(=O)[C@H....
54 2AAX - PDN C21 H26 O5 C[C@]12CC(....
55 2AA7 - 1CA C21 H30 O3 C[C@]12CC[....
56 4PF3 ic50 = 51 nM HFN C21 H18 F3 N3 O3 Cc1c(c(n(n....
57 2AB2 - SNL C24 H32 O4 S CC(=O)S[C@....
58 2AA2 - AS4 C21 H28 O5 C[C@]12CCC....
59 5HCV Ki = 2 nM 60R C23 H16 F N O3 c1ccc2c(c1....
60 2OAX - SNL C24 H32 O4 S CC(=O)S[C@....
61 1Y9R - 1CA C21 H30 O3 C[C@]12CC[....
62 2AA6 - STR C21 H30 O2 CC(=O)[C@H....
63 1SQN Kd = 0.4 nM NDR C20 H26 O2 C[C@]12CC[....
64 3ZRB - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
65 4APU - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
66 3HQ5 ic50 = 16 nM GKK C20 H19 Cl F3 N3 C[N@]1CC[C....
67 1ZUC ic50 = 1.7 nM T98 C16 H15 N3 O S CC1(c2cc(c....
68 3ZR7 - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
69 1SR7 Kd = 0.08 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
70 3D90 - NOG C21 H28 O2 CC[C@]12CC....
71 3ZRA - ORB C18 H17 Cl F N3 O3 S Cc1c(c(on1....
72 3G8O ic50 = 125 nM 30X C15 H15 F6 N3 O C[C@@H](C(....
73 3KBA ic50 = 16 nM WOW C20 H22 Cl N3 O2 S Cc1ccccc1C....
74 4A2J - AS0 C28 H35 N O4 C[C@]12C[C....
75 2W8Y - NDR C20 H26 O2 C[C@]12CC[....
76 1A28 Ki = 5.1 nM STR C21 H30 O2 CC(=O)[C@H....
77 1NHZ - 486 C29 H35 N O2 CC#C[C@@]1....
78 4LTW - STR C21 H30 O2 CC(=O)[C@H....
79 2Q1H - AS4 C21 H28 O5 C[C@]12CCC....
80 2Q3Y - PRO ALA ILE LEU TYR ALA LEU LEU SER SER n/a n/a
81 2Q1V - PDN C21 H26 O5 C[C@]12CC(....
82 5UC1 - 486 C29 H35 N O2 CC#C[C@@]1....
83 5L7H Ki = 50 nM 6QG C21 H22 N2 O4 S Cc1c-2c(on....
84 5L7E Ki = 0.25 uM 6Q0 C18 H18 N2 O3 S Cc1c(c(on1....
85 5L7G Ki = 16 nM 6QE C22 H22 F2 N2 O4 S Cc1c(c(on1....
50% Homology Family (87)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3RY9 - 1CA C21 H30 O3 C[C@]12CC[....
2 1XNN Ki = 0.5 nM HYQ C20 H18 N2 O4 c1ccc2c(c1....
3 2AMA - DHT C19 H30 O2 C[C@]12CCC....
4 2AX9 Ki = 0.3 nM BHM C11 H10 Br F3 N2 O4 C[C@](CBr)....
5 2AMB - 17H C21 H28 O2 CC[C@@]1(C....
6 4OEA - DHT C19 H30 O2 C[C@]12CCC....
7 3B67 - B67 C17 H10 F8 N2 O5 C[C@](COc1....
8 2PIU - DHT C19 H30 O2 C[C@]12CCC....
9 2YLO - TES C19 H28 O2 C[C@]12CC[....
10 2PNU - ENM C27 H36 F2 O3 C[C@]12CCC....
11 4HLW - 17W C15 H14 N2 O S c1ccc(cc1)....
12 2PIQ - RB1 C16 H19 N5 O CC(C)(C)n1....
13 2HVC - LGD C14 H9 F9 N2 O c1cc2c(cc1....
14 2OZ7 - CA4 C24 H29 Cl O4 CC(=O)[C@]....
15 3B65 - 3B6 C18 H14 I N3 O3 C[C@](COc1....
16 5CJ6 Ki = 2.03 nM 51Y C14 H17 Cl N2 O Cc1c(ccc(c....
17 4QL8 ic50 = 0.7 nM JAD C15 H16 Cl N3 O2 Cc1c(ccc(c....
18 3B5R - B5R C18 H13 Cl F4 N2 O3 C[C@](COc1....
19 2AX8 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
20 2QPY - DHT C19 H30 O2 C[C@]12CCC....
21 1T7T - DHT C19 H30 O2 C[C@]12CCC....
22 1Z95 Ki = 76 nM 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
23 3RLJ - RLJ C19 H14 F3 N3 O3 C[C@](COc1....
24 2AX7 - FHM C17 H14 F4 N2 O5 C[C@](COc1....
25 3ZQT - TES C19 H28 O2 C[C@]12CC[....
26 1GS4 - ZK5 C21 H29 F O5 C[C@]12CCC....
27 2AM9 - TES C19 H28 O2 C[C@]12CC[....
28 3B66 - B66 C18 H16 F3 N3 O5 C[C@](COc1....
29 2PIT - DHT C19 H30 O2 C[C@]12CCC....
30 3G0W Ki = 0.3 nM LGB C15 H13 Cl F3 N3 O2 Cc1c(ccc(c....
31 1I38 - DHT C19 H30 O2 C[C@]12CCC....
32 2PIP - ICO C9 H7 N O2 c1ccc2c(c1....
33 5VO4 ic50 = 3.2 nM 9FG C12 H9 F N2 O Cn1c(ccc1c....
34 1E3G - R18 C19 H24 O2 C[C@@]1(CC....
35 3RLL - RLL C23 H16 F3 N3 O3 C[C@](COc1....
36 2AXA Ki = 6.1 nM FHM C17 H14 F4 N2 O5 C[C@](COc1....
37 2IHQ Ki = 3.2 nM LG7 C17 H13 N3 O3 c1ccc2c(c1....
38 3B68 - B68 C19 H18 F3 N3 O6 CC(=O)Nc1c....
39 2PIV - T3 C15 H12 I3 N O4 c1cc(c(cc1....
40 2PIX - FLF C14 H10 F3 N O2 c1ccc(c(c1....
41 2PIR - NK C7 H6 O2 c1ccc(c(c1....
42 2YHD Ki = 23 uM AV6 C17 H14 N2 O2 c1cc2cccc3....
43 2AX6 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
44 2PKL - DHT C19 H30 O2 C[C@]12CCC....
45 2PIO - DHT C19 H30 O2 C[C@]12CCC....
46 1XQ3 - R18 C19 H24 O2 C[C@@]1(CC....
47 5V8Q ic50 = 3.6 nM 97A C14 H13 F3 N2 O2 CC[C@H]1[C....
48 4OJB - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
49 2YLQ - TES C19 H28 O2 C[C@]12CC[....
50 1I37 - DHT C19 H30 O2 C[C@]12CCC....
51 2YLP - TES C19 H28 O2 C[C@]12CC[....
52 3VHU ic50 = 49 nM SNL C24 H32 O4 S CC(=O)S[C@....
53 2AA5 - STR C21 H30 O2 CC(=O)[C@H....
54 3VHV ic50 = 510 nM LD1 C18 H13 N5 O2 S c1ccc(cc1)....
55 1YA3 - STR C21 H30 O2 CC(=O)[C@H....
56 2AAX - PDN C21 H26 O5 C[C@]12CC(....
57 2AA7 - 1CA C21 H30 O3 C[C@]12CC[....
58 4PF3 ic50 = 51 nM HFN C21 H18 F3 N3 O3 Cc1c(c(n(n....
59 2AB2 - SNL C24 H32 O4 S CC(=O)S[C@....
60 2AA2 - AS4 C21 H28 O5 C[C@]12CCC....
61 5HCV Ki = 2 nM 60R C23 H16 F N O3 c1ccc2c(c1....
62 2OAX - SNL C24 H32 O4 S CC(=O)S[C@....
63 1Y9R - 1CA C21 H30 O3 C[C@]12CC[....
64 2AA6 - STR C21 H30 O2 CC(=O)[C@H....
65 1SQN Kd = 0.4 nM NDR C20 H26 O2 C[C@]12CC[....
66 3ZRB - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
67 4APU - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
68 3HQ5 ic50 = 16 nM GKK C20 H19 Cl F3 N3 C[N@]1CC[C....
69 1ZUC ic50 = 1.7 nM T98 C16 H15 N3 O S CC1(c2cc(c....
70 3ZR7 - OR8 C17 H19 Cl N4 O3 S Cc1c(c(on1....
71 1SR7 Kd = 0.08 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
72 3D90 - NOG C21 H28 O2 CC[C@]12CC....
73 3ZRA - ORB C18 H17 Cl F N3 O3 S Cc1c(c(on1....
74 3G8O ic50 = 125 nM 30X C15 H15 F6 N3 O C[C@@H](C(....
75 3KBA ic50 = 16 nM WOW C20 H22 Cl N3 O2 S Cc1ccccc1C....
76 4A2J - AS0 C28 H35 N O4 C[C@]12C[C....
77 2W8Y - NDR C20 H26 O2 C[C@]12CC[....
78 1A28 Ki = 5.1 nM STR C21 H30 O2 CC(=O)[C@H....
79 1NHZ - 486 C29 H35 N O2 CC#C[C@@]1....
80 4LTW - STR C21 H30 O2 CC(=O)[C@H....
81 2Q1H - AS4 C21 H28 O5 C[C@]12CCC....
82 2Q3Y - PRO ALA ILE LEU TYR ALA LEU LEU SER SER n/a n/a
83 2Q1V - PDN C21 H26 O5 C[C@]12CC(....
84 5UC1 - 486 C29 H35 N O2 CC#C[C@@]1....
85 5L7H Ki = 50 nM 6QG C21 H22 N2 O4 S Cc1c-2c(on....
86 5L7E Ki = 0.25 uM 6Q0 C18 H18 N2 O3 S Cc1c(c(on1....
87 5L7G Ki = 16 nM 6QE C22 H22 F2 N2 O4 S Cc1c(c(on1....
Polypharmacology
Similar Ligands
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
Ligand no: 2; Ligand: 17W; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 17W 1 1
2 6N4 0.563636 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AX9; Ligand: BHM; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 2ax9.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z84 CHD 28.5714
2 3UU7 2OH 31.0757
3 3UU7 2OH 31.0757
4 3UUD EST 31.8725
5 2BJ4 OHT 39.2857
6 2BJ4 OHT 39.2857
APoc FAQ
Feedback