Receptor
PDB id Resolution Class Description Source Keywords
3FXV 2.26 Å NON-ENZYME: BINDING IDENTIFICATION OF AN N-OXIDE PYRIDINE GW4064 ANALOGUE AS A P AGONIST HOMO SAPIENS NUCLEAR RECEPTOR CHOLESTEROL BILE ACID DNA-BINDING METALNUCLEUS RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATIONZINC-FINGER ACTIVATOR ACYLTRANSFERASE ALTERNATIVE SPLICICHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN POLYMORPHISM PRONCOGENE TRANSFERASE UBL CONJUGATION HORMONE RECEPTOR
Ref.: IDENTIFICATION OF AN N-OXIDE PYRIDINE GW4064 ANALOG POTENT FXR AGONIST BIOORG.MED.CHEM.LETT. V. 19 2595 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
643 A:1;
Valid;
none;
submit data
550.432 C29 H25 Cl2 N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OKI 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN FXR IN COMPLEX WITH (2S)-2-[2-(4- CHLOROPHENYL)-1H-BENZIMIDAZOL-1-YL]-N,2-DICYCLOHEXYLETHANAM HOMO SAPIENS NUCLEAR RECEPTOR CHOLESTEROL BILE ACID DNA-BINDING NUCLERECEPTOR TRANSCRIPTION LIGAND BINDING DOMAIN TRANSCRIPTIOREGULATION COACTIVATOR FXR ALTERNATIVE SPLICING HORMONE
Ref.: DISCOVERY OF NOVEL AND ORALLY ACTIVE FXR AGONISTS F POTENTIAL TREATMENT OF DYSLIPIDEMIA & DIABETES BIOORG.MED.CHEM.LETT. V. 21 191 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
7 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
7 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
8 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 643; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 643 1 1
2 37G 0.41129 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OKI; Ligand: OKI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3oki.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OKI; Ligand: OKI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3oki.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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