null

SMILES: COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(Cl)n1

InChI Key: InChIKey=MHXBXKCNLBAHRJ-UAVUOLJFSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50336396   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Bile acid receptor (Homo sapiens (Human))	BDBM50336396 (CHEMBL1668262 | trans-4-((2S)-2-(2-(4-chloro-2-met...) Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(Cl)n1 |r,wU:17.18,27.29,wD:30.36,(29.58,-17.54,;28.81,-16.2,;27.27,-16.19,;26.5,-17.52,;24.95,-17.52,;24.2,-16.19,;22.19,-16.19,;21.71,-14.72,;20.17,-14.72,;19.11,-13.57,;17.63,-13.9,;16.59,-12.76,;17.16,-15.36,;15.65,-15.68,;18.19,-16.51,;19.69,-16.19,;20.95,-17.09,;20.95,-18.65,;22.28,-19.42,;22.28,-20.96,;23.61,-21.73,;24.95,-20.96,;24.95,-19.42,;23.62,-18.65,;19.61,-19.42,;19.61,-20.96,;18.28,-18.65,;16.94,-19.42,;16.94,-20.97,;15.62,-21.73,;14.31,-20.98,;14.31,-19.44,;15.61,-18.66,;12.95,-21.76,;11.63,-21,;12.95,-23.32,;24.96,-14.85,;24.18,-13.5,;26.51,-14.85,)| Show InChI InChI=1S/C28H31ClF2N4O4/c1-39-23-12-11-18(25(29)34-23)26-33-21-13-19(30)20(31)14-22(21)35(26)24(15-5-3-2-4-6-15)27(36)32-17-9-7-16(8-10-17)28(37)38/h11-17,24H,2-10H2,1H3,(H,32,36)(H,37,38)/t16-,17-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	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
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336396 (CHEMBL1668262 | trans-4-((2S)-2-(2-(4-chloro-2-met...) Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(Cl)n1 |r,wU:17.18,27.29,wD:30.36,(29.58,-17.54,;28.81,-16.2,;27.27,-16.19,;26.5,-17.52,;24.95,-17.52,;24.2,-16.19,;22.19,-16.19,;21.71,-14.72,;20.17,-14.72,;19.11,-13.57,;17.63,-13.9,;16.59,-12.76,;17.16,-15.36,;15.65,-15.68,;18.19,-16.51,;19.69,-16.19,;20.95,-17.09,;20.95,-18.65,;22.28,-19.42,;22.28,-20.96,;23.61,-21.73,;24.95,-20.96,;24.95,-19.42,;23.62,-18.65,;19.61,-19.42,;19.61,-20.96,;18.28,-18.65,;16.94,-19.42,;16.94,-20.97,;15.62,-21.73,;14.31,-20.98,;14.31,-19.44,;15.61,-18.66,;12.95,-21.76,;11.63,-21,;12.95,-23.32,;24.96,-14.85,;24.18,-13.5,;26.51,-14.85,)| Show InChI InChI=1S/C28H31ClF2N4O4/c1-39-23-12-11-18(25(29)34-23)26-33-21-13-19(30)20(31)14-22(21)35(26)24(15-5-3-2-4-6-15)27(36)32-17-9-7-16(8-10-17)28(37)38/h11-17,24H,2-10H2,1H3,(H,32,36)(H,37,38)/t16-,17-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	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
					More data for this Ligand-Target Pair