Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50549535'   

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))	BDBM50549535 (CHEMBL4763375) Show SMILES [H][C@@]1(CC[C@@]2(COc3cc(ccc23)C(F)(F)F)CC1)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.4,19.22,wD:1.0,(49.52,-49.21,;49.47,-50.71,;50.8,-49.93,;52.14,-50.7,;52.14,-52.25,;53.43,-51.41,;54.62,-52.38,;54.07,-53.81,;54.76,-55.17,;53.93,-56.45,;52.39,-56.37,;51.7,-55,;52.54,-53.72,;54.62,-57.81,;55.95,-57.04,;55.96,-58.58,;53.79,-59.11,;50.8,-53.03,;49.47,-52.25,;48.13,-49.95,;48.12,-48.41,;46.79,-50.72,;46.79,-52.27,;45.45,-49.96,;44.12,-50.73,;44.12,-52.29,;42.78,-53.07,;41.44,-52.29,;40.1,-53.06,;41.44,-50.74,;42.77,-49.97,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+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: 10.1016/j.bmcl.2020.127738 BindingDB Entry DOI: 10.7270/Q270851B
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