Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM465385'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Bile acid receptor (Homo sapiens (Human))	BDBM465385 (US10793568, Compound I-4) Show SMILES OC(=O)c1cc(C2CC2)c2nc(sc2c1)N1C[C@@H]2C[C@H]1C[C@H]2OC(=O)c1c(onc1-c1c(Cl)cccc1Cl)C1CC1 |wU:19.21,21.26,wD:17.20,TLB:22:21:15.16:18,11:15:20.21:18,(-1.33,3.85,;-1.33,2.31,;-2.67,1.54,;,1.54,;;1.33,-.77,;1.33,-2.31,;2.1,-3.64,;.56,-3.64,;2.67,,;4.13,-.48,;5.04,.77,;4.13,2.02,;2.67,1.54,;1.33,2.31,;6.58,.77,;6.89,-.6,;7.48,.91,;5.67,3.13,;6.91,2.19,;8.59,2.54,;8.96,1.3,;10.31,.55,;11.63,1.34,;11.6,2.88,;12.97,.59,;13.16,-.94,;14.67,-1.23,;15.42,.11,;14.37,1.24,;14.67,2.75,;16.13,3.25,;17.28,2.23,;16.42,4.76,;15.26,5.77,;13.81,5.27,;13.51,3.76,;12.05,3.27,;12.03,-1.98,;11.57,-3.46,;10.53,-2.33,)| Show InChI InChI=1S/C30H25Cl2N3O5S/c31-19-2-1-3-20(32)23(19)26-24(27(40-34-26)14-6-7-14)29(38)39-21-11-17-8-16(21)12-35(17)30-33-25-18(13-4-5-13)9-15(28(36)37)10-22(25)41-30/h1-3,9-10,13-14,16-17,21H,4-8,11-12H2,(H,36,37)/t16-,17-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	50.1	n/a	n/a	n/a	n/a
ARDELYX, INC. US Patent					Assay Description The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...				US Patent US10793568 (2020) BindingDB Entry DOI: 10.7270/Q21C20Z1
					More data for this Ligand-Target Pair