Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50343374'   

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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50343374 (2-amino-N-cyclobutyl-4-(2,4-dichloro-6-(3-cyanopro...) Show SMILES Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC#N)C(=O)NC1CCC1 |(18.65,-36.81,;19.98,-36.04,;19.98,-34.5,;21.31,-33.73,;21.62,-32.23,;23.15,-32.06,;23.78,-33.46,;22.64,-34.49,;22.65,-36.04,;21.31,-36.81,;23.98,-36.81,;23.98,-38.35,;22.64,-39.12,;25.31,-39.12,;26.64,-38.35,;27.98,-39.11,;26.64,-36.8,;25.3,-36.04,;25.3,-34.5,;26.63,-33.72,;27.96,-34.49,;29.29,-33.71,;30.63,-34.47,;31.97,-35.23,;23.92,-30.72,;23.14,-29.39,;25.46,-30.71,;26.22,-29.38,;27.7,-28.98,;27.29,-27.49,;25.81,-27.9,)| Show InChI InChI=1S/C21H22Cl2N6O2/c22-12-8-15(23)18(17(9-12)31-7-2-1-6-24)19-14-10-29(11-16(14)27-20(25)28-19)21(30)26-13-4-3-5-13/h8-9,13H,1-5,7,10-11H2,(H,26,30)(H2,25,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scin...				J Med Chem 54: 3368-85 (2011) Article DOI: 10.1021/jm200128m BindingDB Entry DOI: 10.7270/Q2Z320M5
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