BDBM50511109 CILOFEXOR::Cilofexor::GS 9674::GS-9674::Gs-9674::PX-104::PX104

SMILES: OC(=O)c1ccnc(c1)N1CC(O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl

InChI Key: InChIKey=KZSKGLFYQAYZCO-UHFFFAOYSA-N

Data: 2 EC50

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50511109   

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))	BDBM50511109 (CILOFEXOR | Cilofexor | GS 9674 | GS-9674 | Gs-967...) Show SMILES OC(=O)c1ccnc(c1)N1CC(O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |(3.31,-11.16,;4.8,-10.76,;5.2,-9.28,;5.89,-11.85,;5.49,-13.35,;6.58,-14.43,;8.06,-14.03,;8.46,-12.54,;7.38,-11.45,;9.95,-12.14,;11.28,-12.91,;12.06,-11.55,;12.83,-10.22,;10.73,-10.78,;13.55,-11.16,;13.95,-9.67,;15.43,-9.27,;16.52,-10.36,;17.86,-9.59,;19.19,-10.36,;20.53,-9.59,;20.69,-8.06,;22.19,-7.75,;22.95,-9.08,;21.93,-10.21,;22.33,-11.7,;21.24,-12.79,;19.75,-12.39,;21.65,-14.28,;23.13,-14.67,;24.22,-13.58,;23.82,-12.1,;24.91,-11.01,;19.6,-6.97,;19.2,-5.48,;18.12,-6.57,;16.13,-11.84,;14.65,-12.25,;14.25,-13.74,)| Show InChI InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin)				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor FXR (Homo sapiens (Human))	BDBM50511109 (CILOFEXOR | Cilofexor | GS 9674 | GS-9674 | Gs-967...) Show SMILES OC(=O)c1ccnc(c1)N1CC(O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl |(3.31,-11.16,;4.8,-10.76,;5.2,-9.28,;5.89,-11.85,;5.49,-13.35,;6.58,-14.43,;8.06,-14.03,;8.46,-12.54,;7.38,-11.45,;9.95,-12.14,;11.28,-12.91,;12.06,-11.55,;12.83,-10.22,;10.73,-10.78,;13.55,-11.16,;13.95,-9.67,;15.43,-9.27,;16.52,-10.36,;17.86,-9.59,;19.19,-10.36,;20.53,-9.59,;20.69,-8.06,;22.19,-7.75,;22.95,-9.08,;21.93,-10.21,;22.33,-11.7,;21.24,-12.79,;19.75,-12.39,;21.65,-14.28,;23.13,-14.67,;24.22,-13.58,;23.82,-12.1,;24.91,-11.01,;19.6,-6.97,;19.2,-5.48,;18.12,-6.57,;16.13,-11.84,;14.65,-12.25,;14.25,-13.74,)| Show InChI InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	41	n/a	n/a	n/a	n/a
Terns Pharmaceuticals Curated by ChEMBL					Assay Description Agonist activity at FXR (unknown origin) by cell based assay				J Med Chem 63: 5031-5073 (2020) Article DOI: 10.1021/acs.jmedchem.9b01701
					More data for this Ligand-Target Pair				3D Structure (crystal)