Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM465566'   

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))	BDBM465566 (US10793568, Compound I-216) Show SMILES CC(CCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)OC(C)=O |wU:20.20,22.25,wD:18.19,TLB:13:16:21.22:19,23:22:16.17:19,(-9.7,5.14,;-10.02,3.63,;-8.87,2.6,;-7.41,3.08,;-6.26,2.05,;-7.29,.91,;-5.23,3.2,;-5.11,1.02,;-3.65,1.5,;-3.33,3.01,;-2.5,.47,;-1.04,.95,;.11,-.08,;-.21,-1.58,;-1.68,-2.06,;-2.82,-1.03,;.93,-2.61,;.25,-3.85,;1.7,-3.12,;1.83,-.25,;2.13,-1.77,;3.61,-2.64,;3.06,-3.81,;3.56,-5.27,;5.07,-5.56,;5.57,-7.02,;4.69,-8.28,;5.61,-9.51,;7.07,-9.01,;7.05,-7.47,;8.28,-6.54,;9.69,-7.15,;9.88,-8.68,;10.93,-6.22,;10.74,-4.69,;9.32,-4.09,;8.09,-5.02,;6.67,-4.41,;3.15,-8.3,;1.83,-9.09,;1.8,-7.55,;-11.48,3.15,;-12.63,4.18,;-14.09,3.71,;-12.31,5.69,)| Show InChI InChI=1S/C32H35Cl2N3O7S/c1-18(43-19(2)38)12-13-45(40,41)36-32(39)21-8-10-23(11-9-21)37-16-22-14-24(37)15-28(22)42-17-25-30(35-44-31(25)20-6-7-20)29-26(33)4-3-5-27(29)34/h3-5,8-11,18,20,22,24,28H,6-7,12-17H2,1-2H3,(H,36,39)/t18?,22-,24-,28+/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	0.398	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
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