Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM465576'   

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))	BDBM465576 (US10793568, Compound I-226) Show SMILES CC[N+](C)(CC)CCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:32.34,28.28,wD:30.29,THB:33:32:27.26:29,25:26:32.31:29,(19.64,-23.36,;18.13,-23.06,;17.63,-21.61,;16.17,-22.1,;19.08,-21.11,;20.24,-22.12,;17.13,-20.15,;15.61,-19.85,;15.12,-18.4,;13.6,-18.1,;13.1,-16.64,;11.59,-16.35,;11.09,-14.89,;9.58,-14.6,;9.08,-13.14,;7.57,-12.84,;7.07,-11.39,;5.62,-11.89,;8.53,-10.89,;6.57,-9.93,;5.06,-9.63,;4.05,-10.79,;4.56,-8.18,;3.05,-7.88,;2.55,-6.42,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.84,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.35,;-4.95,-2.76,;-6.48,-2.93,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.05,-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/C41H55Cl2FN4O5S/c1-4-48(3,5-2)21-12-10-8-6-7-9-11-13-22-54(50,51)46-41(49)29-19-20-36(35(44)24-29)47-26-30-23-31(47)25-37(30)52-27-32-39(45-53-40(32)28-17-18-28)38-33(42)15-14-16-34(38)43/h14-16,19-20,24,28,30-31,37H,4-13,17-18,21-23,25-27H2,1-3H3/p+1/t30-,31-,37+/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	0.251	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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