BindingDB PrimarySearch

BDBM50336379 (S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid::CHEMBL1668243::FXR_27

SMILES: OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1

InChI Key: InChIKey=OLLRSJLKNAIFCJ-VWLOTQADSA-N

Data: 6 IC50 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50336379
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB D3R	n/a	n/a	8.70	n/a	n/a	n/a	n/a	7.4	n/a
D3R					Assay Description The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...				D3R 882: (2017) BindingDB Entry DOI: 10.7270/Q2MC8XWV
D3R					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair