Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM328001'   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM328001 (N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4-(fluoro...) Show SMILES FC(C1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C32H33F2N5O2/c33-27-8-5-24(6-9-27)30(34)25-11-17-39(18-12-25)32(41)26-7-10-29(36-20-26)31(40)37-28-13-15-38(16-14-28)21-23-3-1-22(19-35)2-4-23/h1-10,20,25,28,30H,11-18,21H2,(H,37,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116951 BindingDB Entry DOI: 10.7270/Q2HX1HM7
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