Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM328006'   

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))	BDBM328006 (N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4-(4- met...) Show SMILES COc1ccc(OC2CCN(CC2)C(=O)c2ccc(nc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)CC2)cc1 Show InChI InChI=1S/C32H35N5O4/c1-40-27-7-9-28(10-8-27)41-29-14-18-37(19-15-29)32(39)25-6-11-30(34-21-25)31(38)35-26-12-16-36(17-13-26)22-24-4-2-23(20-33)3-5-24/h2-11,21,26,29H,12-19,22H2,1H3,(H,35,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	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
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM328006 (N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4-(4- met...) Show SMILES COc1ccc(OC2CCN(CC2)C(=O)c2ccc(nc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)CC2)cc1 Show InChI InChI=1S/C32H35N5O4/c1-40-27-7-9-28(10-8-27)41-29-14-18-37(19-15-29)32(39)25-6-11-30(34-21-25)31(38)35-26-12-16-36(17-13-26)22-24-4-2-23(20-33)3-5-24/h2-11,21,26,29H,12-19,22H2,1H3,(H,35,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	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
					More data for this Ligand-Target Pair