Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50323780'   

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))	BDBM50323780 (9,9'-(3,3'-(1,1'-(3,6,9,12,15-pentaoxaheptadecane-...) Show SMILES Nc1ncnc2n(CCCc3cn(CCOCCOCCOCCOCCOCCn4cc(CCCn5c(Sc6cc7OCOc7cc6Br)nc6c(N)ncnc56)nn4)nn3)c(Sc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C46H52Br2N16O9S2/c47-31-19-33-35(72-27-70-33)21-37(31)74-45-55-39-41(49)51-25-53-43(39)63(45)5-1-3-29-23-61(59-57-29)7-9-65-11-13-67-15-17-69-18-16-68-14-12-66-10-8-62-24-30(58-60-62)4-2-6-64-44-40(42(50)52-26-54-44)56-46(64)75-38-22-36-34(20-32(38)48)71-28-73-36/h19-26H,1-18,27-28H2,(H2,49,51,53)(H2,50,52,54)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Hokkaido University Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from N-terminal His-tagged human recombinant HSP90alpha expressed in Escherichia coli				Bioorg Med Chem 18: 5732-7 (2010) Article DOI: 10.1016/j.bmc.2010.05.075 BindingDB Entry DOI: 10.7270/Q2JQ117R
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