Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM465562'   

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))	BDBM465562 (US10793568, Compound I-212) Show SMILES Clc1cccc(Cl)c1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2c1ccc(cc1)C(=O)NS(=O)(=O)CCOC(=O)C1CC1 |wU:20.23,18.20,wD:22.24,THB:25:24:19.18:21,17:18:24.23:21,(9.88,-8.68,;9.69,-7.15,;10.93,-6.22,;10.74,-4.69,;9.32,-4.09,;8.09,-5.02,;6.67,-4.41,;8.28,-6.54,;7.05,-7.47,;7.07,-9.01,;5.61,-9.51,;4.69,-8.28,;3.15,-8.3,;1.83,-9.09,;1.8,-7.55,;5.57,-7.02,;5.07,-5.56,;3.56,-5.27,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.85,;.93,-2.61,;-.21,-1.58,;.11,-.08,;-1.04,.95,;-2.5,.47,;-2.82,-1.03,;-1.68,-2.06,;-3.65,1.5,;-3.33,3.01,;-5.11,1.02,;-6.26,2.05,;-7.29,.91,;-5.23,3.2,;-7.41,3.08,;-8.87,2.6,;-10.02,3.63,;-11.48,3.15,;-11.8,1.65,;-12.63,4.18,;-14.13,4.5,;-13.1,5.65,)| Show InChI InChI=1S/C32H33Cl2N3O7S/c33-25-2-1-3-26(34)28(25)29-24(30(44-35-29)18-4-5-18)17-43-27-15-23-14-21(27)16-37(23)22-10-8-19(9-11-22)31(38)36-45(40,41)13-12-42-32(39)20-6-7-20/h1-3,8-11,18,20-21,23,27H,4-7,12-17H2,(H,36,38)/t21-,23-,27+/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	0.631	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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