Receptor
PDB id Resolution Class Description Source Keywords
1ZAF 2.2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH 3-BROMO-6-HYDROXY-2-(4-HYDROXY-PHENYL)-INDEN-1-ONE HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: ESTROGEN RECEPTOR LIGANDS: DESIGN AND SYNTHESIS OF NEW 2-ARYLINDENE-1-ONES BIOORG.MED.CHEM.LETT. V. 15 3137 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
789 A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 20 nM
317.134 C15 H9 Br O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U3R 2.21 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-338 HOMO SAPIENS ESTROGEN RECEPTOR ESTROGEN RECEPTOR BETA ER-BETA ER ESTROGEN NUCLEAR RECEPTOR TRANSCRIPTION FACTOR AGONIST
Ref.: DESIGN AND SYNTHESIS OF ARYL DIPHENOLIC AZOLES AS POTENT AND SELECTIVE ESTROGEN RECEPTOR-BETA LIGANDS. J.MED.CHEM. V. 47 5021 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
4 1X78 ic50 = 14 nM 244 C16 H11 N O3 c1cc(ccc1c....
5 1U3S ic50 = 1.4 nM 797 C17 H11 N O3 c1cc(cc2c1....
6 1U3R ic50 = 5 nM 338 C17 H11 N O3 c1cc2c(ccc....
7 1X7B ic50 = 4.1 nM 041 C15 H10 F N O3 C=Cc1cc(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1X76 ic50 = 1.9 nM 697 C15 H9 N O3 c1cc(ccc1c....
2 1ZAF ic50 = 20 nM 789 C15 H9 Br O3 c1cc(ccc1C....
3 1X7J ic50 = 9 nM GEN C15 H10 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 789; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 789 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1u3r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3RY9 1CA 34.0249
2 3RY9 1CA 34.0249
3 4LSJ LSJ 34.0249
4 3V49 PK0 35.2697
5 5L7G 6QE 39.4191
6 2Q1H AS4 43.1535
Pocket No.: 2; Query (leader) PDB : 1U3R; Ligand: 338; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1u3r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3RY9 1CA 34.0249
2 3RY9 1CA 34.0249
3 4LSJ LSJ 34.0249
4 3V49 PK0 35.2697
5 5L7G 6QE 39.4191
6 1SR7 MOF 41.0788
7 4M8E 29V 42.8571
8 2Q1H AS4 43.1535
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