BDBM50544017 CHEMBL4648303

SMILES: CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1

InChI Key: InChIKey=CLNPVCGPOPKFIF-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50544017   

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 FXR (Homo sapiens (Human))	BDBM50544017 (CHEMBL4648303) Show SMILES CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(46.55,-42.95,;47.45,-44.19,;48.98,-44.02,;46.83,-45.59,;47.74,-46.84,;47.27,-48.3,;48.51,-49.2,;49.76,-48.3,;51.26,-48.61,;52.28,-47.46,;51.8,-46,;50.3,-45.69,;49.28,-46.83,;52.82,-44.85,;54.33,-45.16,;52.34,-43.38,;45.8,-48.78,;45.48,-50.29,;44.02,-50.76,;42.87,-49.73,;41.41,-50.21,;40.26,-49.17,;38.79,-49.66,;38.32,-51.12,;36.78,-51.12,;36.3,-49.65,;37.54,-48.75,;37.53,-47.2,;38.88,-46.43,;40.21,-47.2,;38.87,-44.87,;37.53,-44.11,;36.2,-44.88,;36.2,-46.43,;34.87,-47.2,;39.22,-52.36,;38.6,-53.77,;40.75,-52.2,;43.19,-48.23,;44.65,-47.75,)| Show InChI InChI=1S/C31H29Cl2N3O4/c1-17(2)15-36-26-14-20(31(37)38)10-13-25(26)34-30(36)19-8-11-21(12-9-19)39-16-22-28(35-40-29(22)18(3)4)27-23(32)6-5-7-24(27)33/h5-14,17-18H,15-16H2,1-4H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (Homo sapiens (Human))	BDBM50544017 (CHEMBL4648303) Show SMILES CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(46.55,-42.95,;47.45,-44.19,;48.98,-44.02,;46.83,-45.59,;47.74,-46.84,;47.27,-48.3,;48.51,-49.2,;49.76,-48.3,;51.26,-48.61,;52.28,-47.46,;51.8,-46,;50.3,-45.69,;49.28,-46.83,;52.82,-44.85,;54.33,-45.16,;52.34,-43.38,;45.8,-48.78,;45.48,-50.29,;44.02,-50.76,;42.87,-49.73,;41.41,-50.21,;40.26,-49.17,;38.79,-49.66,;38.32,-51.12,;36.78,-51.12,;36.3,-49.65,;37.54,-48.75,;37.53,-47.2,;38.88,-46.43,;40.21,-47.2,;38.87,-44.87,;37.53,-44.11,;36.2,-44.88,;36.2,-46.43,;34.87,-47.2,;39.22,-52.36,;38.6,-53.77,;40.75,-52.2,;43.19,-48.23,;44.65,-47.75,)| Show InChI InChI=1S/C31H29Cl2N3O4/c1-17(2)15-36-26-14-20(31(37)38)10-13-25(26)34-30(36)19-8-11-21(12-9-19)39-16-22-28(35-40-29(22)18(3)4)27-23(32)6-5-7-24(27)33/h5-14,17-18H,15-16H2,1-4H3,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50544017 (CHEMBL4648303) Show SMILES CC(C)Cn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(46.55,-42.95,;47.45,-44.19,;48.98,-44.02,;46.83,-45.59,;47.74,-46.84,;47.27,-48.3,;48.51,-49.2,;49.76,-48.3,;51.26,-48.61,;52.28,-47.46,;51.8,-46,;50.3,-45.69,;49.28,-46.83,;52.82,-44.85,;54.33,-45.16,;52.34,-43.38,;45.8,-48.78,;45.48,-50.29,;44.02,-50.76,;42.87,-49.73,;41.41,-50.21,;40.26,-49.17,;38.79,-49.66,;38.32,-51.12,;36.78,-51.12,;36.3,-49.65,;37.54,-48.75,;37.53,-47.2,;38.88,-46.43,;40.21,-47.2,;38.87,-44.87,;37.53,-44.11,;36.2,-44.88,;36.2,-46.43,;34.87,-47.2,;39.22,-52.36,;38.6,-53.77,;40.75,-52.2,;43.19,-48.23,;44.65,-47.75,)| Show InChI InChI=1S/C31H29Cl2N3O4/c1-17(2)15-36-26-14-20(31(37)38)10-13-25(26)34-30(36)19-8-11-21(12-9-19)39-16-22-28(35-40-29(22)18(3)4)27-23(32)6-5-7-24(27)33/h5-14,17-18H,15-16H2,1-4H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	5.30	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair