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 289 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 (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 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 6W9K - TUA C21 H28 O5 C[C@]12C[C....
83 5UC1 - 486 C29 H35 N O2 CC#C[C@@]1....
84 5L7H Ki = 50 nM 6QG C21 H22 N2 O4 S Cc1c-2c(on....
85 5L7E Ki = 0.25 uM 6Q0 C18 H18 N2 O3 S Cc1c(c(on1....
86 5L7G Ki = 16 nM 6QE C22 H22 F2 N2 O4 S Cc1c(c(on1....
50% Homology Family (88)
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 6W9K - TUA C21 H28 O5 C[C@]12C[C....
85 5UC1 - 486 C29 H35 N O2 CC#C[C@@]1....
86 5L7H Ki = 50 nM 6QG C21 H22 N2 O4 S Cc1c-2c(on....
87 5L7E Ki = 0.25 uM 6Q0 C18 H18 N2 O3 S Cc1c(c(on1....
88 5L7G Ki = 16 nM 6QE C22 H22 F2 N2 O4 S Cc1c(c(on1....
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
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 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
Ligand no: 2; Ligand: 17W; Similar ligands found: 62
No: Ligand Similarity coefficient
1 F6W 0.9096
2 M62 0.9092
3 UDY 0.9003
4 D44 0.8986
5 9RK 0.8983
6 F41 0.8982
7 HCC 0.8976
8 ZX7 0.8935
9 F5N 0.8932
10 BTS 0.8926
11 EUK 0.8924
12 JV5 0.8919
13 ZX8 0.8913
14 JZJ 0.8904
15 JV8 0.8890
16 WDU 0.8873
17 YH1 0.8857
18 AGX 0.8842
19 YH6 0.8839
20 K5G 0.8830
21 YH5 0.8818
22 E90 0.8818
23 INV 0.8816
24 2YF 0.8799
25 BAI 0.8790
26 9X0 0.8785
27 6NF 0.8775
28 DN8 0.8772
29 YH4 0.8770
30 20P 0.8765
31 4KN 0.8759
32 M0M 0.8755
33 FZ8 0.8752
34 PT1 0.8738
35 JQN 0.8727
36 KSY 0.8727
37 5T4 0.8726
38 87F 0.8719
39 BSB 0.8710
40 S38 0.8707
41 BZH 0.8706
42 9P1 0.8702
43 PWH 0.8693
44 BUN 0.8686
45 YH3 0.8681
46 13F 0.8671
47 4ZW 0.8670
48 873 0.8669
49 E1F 0.8669
50 BRN 0.8666
51 9PC 0.8651
52 4P9 0.8632
53 4D7 0.8621
54 PYL 0.8611
55 K5D 0.8609
56 78H 0.8592
57 BXB 0.8583
58 WRB 0.8573
59 C9G 0.8560
60 1L7 0.8558
61 D6X 0.8552
62 88S 0.8547
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: 8
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 4TV1 36M 31.0757
3 4TV1 36M 31.0757
4 3UU7 2OH 31.0757
5 3UU7 2OH 31.0757
6 3UUD EST 31.8725
7 2BJ4 OHT 39.2857
8 2BJ4 OHT 39.2857
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