Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM200439'   

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))	BDBM200439 (US10011599, Example 68 | US9227969, 68 | US9629836...) Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2nccc(C)n2)cc1Cl |r| Show InChI InChI=1S/C29H25ClF2N6O3/c1-15-5-7-33-29(35-15)41-17-3-4-18(21(30)9-17)19-10-20-24(11-22(19)31)34-12-25-28(20)38(16(2)36-25)26-6-8-37(13-23(26)32)27(40)14-39/h3-5,7,9-12,23,26,39H,6,8,13-14H2,1-2H3/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02192 BindingDB Entry DOI: 10.7270/Q26Q225J
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