Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM465430'   

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))	BDBM465430 (US10793568, Compound I-49) Show SMILES CCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OC(=O)c2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:19.21,15.15,wD:17.16,THB:20:19:14.13:16,12:13:19.18:16,(11.15,-11.4,;9.69,-11.9,;8.53,-10.89,;7.07,-11.39,;7.57,-12.84,;5.62,-11.89,;6.57,-9.93,;5.06,-9.63,;4.05,-10.8,;4.56,-8.18,;3.05,-7.88,;2.55,-6.43,;3.56,-5.26,;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,;-1.68,-2.06,;-1.99,-3.57,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.36,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.42,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)| Show InChI InChI=1S/C29H28Cl2FN3O6S/c1-2-10-42(38,39)34-28(36)16-8-9-22(21(32)12-16)35-14-17-11-18(35)13-23(17)40-29(37)25-26(33-41-27(25)15-6-7-15)24-19(30)4-3-5-20(24)31/h3-5,8-9,12,15,17-18,23H,2,6-7,10-11,13-14H2,1H3,(H,34,36)/t17-,18-,23+/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	10	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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