Receptor
PDB id Resolution Class Description Source Keywords
3okh 2.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN FXR IN COMPLEX WITH 2-(4-CHLOROPH [(1S)-1-CYCLOHEXYL-2-(CYCLOHEXYLAMINO)-2-OXOETHYL]-1H-BENZI6 -CARBOXYLIC ACID 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OKH A:1;
A:2;
 Valid;
Valid;
 none;
none;
 submit data
494.025 C28 H32 Cl N3 O3 c1cc(...
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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 552 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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
5 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
6 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
7 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
8 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 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 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
5 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
6 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
7 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
8 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
9 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OKH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OKH 1 1
2 OKI 0.717647 0.87931
Similar Ligands (3D)
Ligand no: 1; Ligand: OKH; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 1
This union binding pocket(no: 1) in the query (biounit: 3oki.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 D10 2.57511
Pocket No.: 2; Query (leader) PDB : 3OKI; Ligand: OKI; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3oki.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 D10 2.57511
2 6LM1 OCT 2.57511
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