Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50034428   

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))	BDBM50362219 (CHEMBL1939369) Show SMILES CSc1nc(N)nc(n1)-c1ccc2COCc3cc(Cl)cc1c23 Show InChI InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)11-3-2-8-6-22-7-9-4-10(17)5-12(11)13(8)9/h2-5H,6-7H2,1H3,(H2,18,19,20,21)	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	n/a	3.40	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362235 (CHEMBL1939370) Show SMILES Cc1ccc2OCCCOc3cccc(Sc4cc(nc(N)n4)-c1c2)c3 Show InChI InChI=1S/C20H19N3O2S/c1-13-6-7-15-11-17(13)18-12-19(23-20(21)22-18)26-16-5-2-4-14(10-16)24-8-3-9-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H2,21,22,23)	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	n/a	120	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362221 (CHEMBL1939385) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCOC(=O)NCCNC2=O)nc(N)n1 Show InChI InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-5-26-18(25)21-4-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362222 (CHEMBL1939384) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCNC(=O)OCCNC2=O)nc(N)n1 Show InChI InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-4-21-18(25)26-5-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362223 (CHEMBL1939383) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCNC(=O)CCCNC2=O)nc(N)n1 Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-6-21-16(25)4-3-5-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)	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	0.650	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362224 (CHEMBL1939382) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCCC(=O)NCCNC2=O)nc(N)n1 Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-3-4-16(25)21-5-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)	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	0.610	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362225 (CHEMBL1939381) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCCCNC2=O)nc(N)n1 Show InChI InChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-21(22)25-17)29-9-6-18(27)23-7-4-3-5-8-24-20(16)28/h10-12H,3-9H2,1-2H3,(H,23,27)(H,24,28)(H2,22,25,26)	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	0.25	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362226 (CHEMBL1939380) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCCNC2=O)nc(N)n1 Show InChI InChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20(21)24-16)28-8-5-17(26)22-6-3-4-7-23-19(15)27/h9-11H,3-8H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)	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	0.380	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362227 (CHEMBL1939378) Show SMILES CCOc1cc(C)c-2cc1C(=O)NCCCOc1cccc(Sc3cc-2nc(N)n3)c1 Show InChI InChI=1S/C23H24N4O3S/c1-3-29-20-10-14(2)17-12-18(20)22(28)25-8-5-9-30-15-6-4-7-16(11-15)31-21-13-19(17)26-23(24)27-21/h4,6-7,10-13H,3,5,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)	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	10	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362228 (CHEMBL1939377) Show SMILES COc1cc(C)c-2cc1C(=O)NCCCOc1cccc(Sc3cc-2nc(N)n3)c1 Show InChI InChI=1S/C22H22N4O3S/c1-13-9-19(28-2)17-11-16(13)18-12-20(26-22(23)25-18)30-15-6-3-5-14(10-15)29-8-4-7-24-21(17)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)	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	5.80	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362229 (CHEMBL1939376) Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCCCNC2=O)c3)nc(N)n1 Show InChI InChI=1S/C24H26N4O2S/c1-15-11-16(2)20-13-19(15)21-14-22(28-24(25)27-21)31-18-8-6-7-17(12-18)30-10-5-3-4-9-26-23(20)29/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,26,29)(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	n/a	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362230 (CHEMBL1939375) Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCCNC2=O)c3)nc(N)n1 Show InChI InChI=1S/C23H24N4O2S/c1-14-10-15(2)19-12-18(14)20-13-21(27-23(24)26-20)30-17-7-5-6-16(11-17)29-9-4-3-8-25-22(19)28/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)	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	7.40	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362231 (CHEMBL1939374) Show SMILES Cc1cc(C)c2cc1-c1cc(Sc3cccc(OCCCNC2=O)c3)nc(N)n1 Show InChI InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362232 (CHEMBL1939373) Show SMILES Nc1nc2Sc3cccc(OCCCCOc4cc(c(Cl)cc4Cl)-c(c2)n1)c3 Show InChI InChI=1S/C20H17Cl2N3O2S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)28-13-5-3-4-12(8-13)26-6-1-2-7-27-18/h3-5,8-11H,1-2,6-7H2,(H2,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362233 (CHEMBL1939372) Show SMILES Cc1ccc2OCCCCCOc3cccc(Sc4cc(nc(N)n4)-c1c2)c3 Show InChI InChI=1S/C22H23N3O2S/c1-15-8-9-17-13-19(15)20-14-21(25-22(23)24-20)28-18-7-5-6-16(12-18)26-10-3-2-4-11-27-17/h5-9,12-14H,2-4,10-11H2,1H3,(H2,23,24,25)	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	84	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362234 (CHEMBL1939371) Show SMILES Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)-c1c2)c3 Show InChI InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50362220 (CHEMBL1939379) Show SMILES Cc1cc(C)c2cc1-c1cc(SCCC(=O)NCCCNC2=O)nc(N)n1 Show InChI InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay				Bioorg Med Chem Lett 22: 1136-41 (2012) Article DOI: 10.1016/j.bmcl.2011.11.100 BindingDB Entry DOI: 10.7270/Q2KH0NS7
					More data for this Ligand-Target Pair				3D Structure (crystal)