Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Receptor tyrosine-protein kinase erbB-2' and Ligand = 'BDBM50161952'   

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))	BDBM50161952 (4-Diisopropylamino-but-2-enoic acid [4-(4-benzylox...) Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C(C)C)C(C)C Show InChI InChI=1S/C35H38ClN5O3/c1-6-43-33-19-30-28(18-31(33)40-34(42)13-10-16-41(23(2)3)24(4)5)35(26(20-37)21-38-30)39-27-14-15-32(29(36)17-27)44-22-25-11-8-7-9-12-25/h7-15,17-19,21,23-24H,6,16,22H2,1-5H3,(H,38,39)(H,40,42)/b13-10+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation				J Med Chem 48: 1107-31 (2005) Article DOI: 10.1021/jm040159c BindingDB Entry DOI: 10.7270/Q2BP03KG
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