Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Receptor tyrosine-protein kinase erbB-2' and Ligand = 'BDBM50191658'   

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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50191658 (CHEMBL3948084) Show SMILES CCC(=O)Nc1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cc1OC Show InChI InChI=1S/C26H24N6O2/c1-3-25(33)31-22-12-20-21(13-24(22)34-2)27-16-28-26(20)30-19-9-10-23-18(11-19)14-29-32(23)15-17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3,(H,31,33)(H,27,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	153	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-1256 residues) expressed in baculovirus infected Sf9 insect cells assess...				J Med Chem 59: 8103-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00883 BindingDB Entry DOI: 10.7270/Q2FF3VB3
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