Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50048164   

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))	BDBM50206881 (CHEMBL3959191) Show SMILES CCCc1cc(C(=O)Cc2ccc3OCOc3c2)c(O)cc1O Show InChI InChI=1S/C18H18O5/c1-2-3-12-8-13(16(21)9-14(12)19)15(20)6-11-4-5-17-18(7-11)23-10-22-17/h4-5,7-9,19,21H,2-3,6,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) ...				Bioorg Med Chem Lett 27: 277-281 (2017) Article DOI: 10.1016/j.bmcl.2016.11.059 BindingDB Entry DOI: 10.7270/Q2CR5WBR
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM39605 (5-[2-(2,4-dihydroxy-5-propyl-phenyl)-2-keto-ethyl]...) Show SMILES CCCc1cc(C(=O)Cc2ccc(o2)C(=O)OCC)c(O)cc1O Show InChI InChI=1S/C18H20O6/c1-3-5-11-8-13(16(21)10-14(11)19)15(20)9-12-6-7-17(24-12)18(22)23-4-2/h6-8,10,19,21H,3-5,9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) ...				Bioorg Med Chem Lett 27: 277-281 (2017) Article DOI: 10.1016/j.bmcl.2016.11.059 BindingDB Entry DOI: 10.7270/Q2CR5WBR
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50206884 (CHEMBL3908971) Show SMILES CCc1cc(C(=O)Cc2ccc(OC)cc2)c(O)cc1O Show InChI InChI=1S/C17H18O4/c1-3-12-9-14(17(20)10-15(12)18)16(19)8-11-4-6-13(21-2)7-5-11/h4-7,9-10,18,20H,3,8H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) ...				Bioorg Med Chem Lett 27: 277-281 (2017) Article DOI: 10.1016/j.bmcl.2016.11.059 BindingDB Entry DOI: 10.7270/Q2CR5WBR
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50206883 (CHEMBL3932805) Show SMILES CCOC(=O)c1ccc(o1)-c1c(C)[nH]nc1-c1cc(CC)c(O)cc1O Show InChI InChI=1S/C19H20N2O5/c1-4-11-8-12(14(23)9-13(11)22)18-17(10(3)20-21-18)15-6-7-16(26-15)19(24)25-5-2/h6-9,22-23H,4-5H2,1-3H3,(H,20,21)	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	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) ...				Bioorg Med Chem Lett 27: 277-281 (2017) Article DOI: 10.1016/j.bmcl.2016.11.059 BindingDB Entry DOI: 10.7270/Q2CR5WBR
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50206882 (CHEMBL3936909) Show SMILES Oc1ccc(C(=O)Cc2ccc3OCCCOc3c2)c(O)c1O Show InChI InChI=1S/C17H16O6/c18-12-4-3-11(16(20)17(12)21)13(19)8-10-2-5-14-15(9-10)23-7-1-6-22-14/h2-5,9,18,20-21H,1,6-8H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.70E+5	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Binding affinity to 15N-labeled human HSP90alpha isoform 1 N-terminal ATP binding domain (9 to 236 residues) expressed in Escherichia coli BL21(DE3) ...				Bioorg Med Chem Lett 27: 277-281 (2017) Article DOI: 10.1016/j.bmcl.2016.11.059 BindingDB Entry DOI: 10.7270/Q2CR5WBR
					More data for this Ligand-Target Pair