Receptor
PDB id Resolution Class Description Source Keywords
5TOA 2.5 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ER BETA BOUND TO ESTRADIOL HOMO SAPIENS ESTROGEN RECEPTOR ESTRADIOL HELIX 12 AGONIST TRANSCRIPTI
Ref.: AN ALTERNATIVE CONFORMATION OF ER BETA BOUND TO EST REVEALS H12 IN A STABLE ANTAGONIST POSITION. SCI REP V. 7 3509 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
272.382 C18 H24 O2 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I0G 2.5 Å EC: 2.3.1.48 BENZOPYRANS ARE SELECTIVE ESTROGEN RECEPTOR BETA AGONISTS (S WITH NOVEL ACTIVITY IN MODELS OF BENIGN PROSTATIC HYPERPLAS HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: BENZOPYRANS ARE SELECTIVE ESTROGEN RECEPTOR BETA AG WITH NOVEL ACTIVITY IN MODELS OF BENIGN PROSTATIC HYPERPLASIA. J.MED.CHEM. V. 49 6155 2006
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
2 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
3 5TOA - EST C18 H24 O2 C[C@]12CC[....
4 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
5 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
6 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
7 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
8 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
9 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
10 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
11 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
12 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
70% Homology Family (74)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
4 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
5 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
6 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
7 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
8 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
9 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
10 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
11 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
12 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
13 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
14 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
15 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
16 5U2B - 6WV C24 H29 N O C[C@]12CC[....
17 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
18 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
19 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
20 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
21 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
22 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
23 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
24 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
25 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
26 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
27 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
28 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
29 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
30 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
31 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
32 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
33 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
34 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
35 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
36 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
37 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
38 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
39 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
40 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
41 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
42 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
43 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
44 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
45 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
46 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
47 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
48 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
49 6PET - G9J C22 H17 I O3 CC1=C([C@@....
50 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
51 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
52 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
53 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
54 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
55 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
56 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
57 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
58 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
59 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
60 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
61 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
62 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
63 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
64 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
65 5TOA - EST C18 H24 O2 C[C@]12CC[....
66 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
67 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
68 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
69 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
70 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
71 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
72 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
73 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
74 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
50% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
3 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
4 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
5 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
6 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
7 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
8 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
9 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
10 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
11 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
12 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
13 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
14 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
15 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
16 5U2B - 6WV C24 H29 N O C[C@]12CC[....
17 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
18 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
19 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
20 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
21 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
22 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
23 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
24 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
25 2QE4 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
26 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
27 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
28 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
29 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
30 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
31 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
32 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
33 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
34 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
35 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
36 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
37 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
38 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
39 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
40 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
41 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
42 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
43 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
44 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
45 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
46 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
47 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
48 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
49 6PET - G9J C22 H17 I O3 CC1=C([C@@....
50 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
51 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
52 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
53 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
54 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
55 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
56 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
57 2AYR Ki = 0.52 nM L4G C30 H31 N O5 S CS(=O)(=O)....
58 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
59 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
60 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
61 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
62 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
63 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
64 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
65 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
66 1FBY Kd = 1.5 nM REA C20 H28 O2 CC1=C(C(CC....
67 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
68 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
69 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
70 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
71 2JJ3 Kd = 0.281 uM JJ3 C20 H22 O4 COCc1cc(cc....
72 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
73 5TOA - EST C18 H24 O2 C[C@]12CC[....
74 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
75 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
76 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
77 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
78 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
79 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
80 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
81 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
82 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
83 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
84 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
85 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
86 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
87 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
88 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
89 1S9P - DES C18 H20 O2 CC/C(=C(/C....
90 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
91 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
92 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
93 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
94 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
95 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
96 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
97 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
98 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
99 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WW 0.582278 0.608696
7 6WV 0.582278 0.738095
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 2i0g.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 0.873362
2 1NU4 MLA 16.4948
3 1NU4 MLA 16.4948
4 1NU4 MLA 16.4948
5 3RY9 1CA 32.8
6 3RY9 1CA 32.8
7 4LSJ LSJ 33.463
8 4LSJ LSJ 33.463
9 5L7G 6QE 36.965
10 6GGG EYN 36.965
11 4UDB CV7 36.965
12 4OAR 2S0 38.5214
13 2Q1H AS4 41.6
Pocket No.: 2; Query (leader) PDB : 2I0G; Ligand: I0G; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 2i0g.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 3RY9 1CA 32.8
2 3RY9 1CA 32.8
3 5L7G 6QE 36.965
4 6GGG EYN 36.965
5 4OAR 2S0 38.5214
6 2Q1H AS4 41.6
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