Receptor
PDB id Resolution Class Description Source Keywords
2NV7 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-555 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI
Ref.: ERBETA LIGANDS. PART 5: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIPS OF A SERIES OF 4'-HYDROXYPHENYL-ARYL-CARBALDEHYDE OXIME DERIVATIVES. BIOORG.MED.CHEM.LETT. V. 17 902 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
555 A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 5 nM
263.291 C17 H13 N O2 c1ccc...
HIS LYS LEU VAL GLN LEU LEU THR THR THR C:604;
D:604;
Invalid;
Invalid;
none;
none;
submit data
1154.4 n/a O=C([...
View in 3D viewer
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: 555; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 555 1 1
2 7EL 0.438596 0.735294
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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