Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 3586   

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-beta (Homo sapiens (Human))	BDBM34671 (1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...) Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	492	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36528 (3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...) Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.27E+3	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36527 (1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	585	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31044 (1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1 Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3	PDB MMDB 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	365	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31040 (1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36528 (3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...) Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	182	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM34671 (1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...) Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	365	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM34905 (1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...) Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	202	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36527 (1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31044 (1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1 Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3	PDB MMDB 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	308	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31040 (1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	928	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36528 (3-benzyl-1-ethyl-6-methyl-1H,5H,6H,7H-pyrimido[5,4...) Show SMILES CCn1nc(Cc2ccccc2)nc2c1nc(=O)n(C)c2=O Show InChI InChI=1S/C15H15N5O2/c1-3-20-13-12(14(21)19(2)15(22)17-13)16-11(18-20)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	566	n/a	n/a	n/a	8.0	n/a
Yale University					Assay Description A fluorescence polarization (FP) assay monitor the fluorescein-labeled C-terminal Hsp90 peptide-TPRA interaction. FP assay will also confirm binding...				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM34671 (1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...) Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	946	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM34905 (1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...) Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	917	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM36527 (1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	690	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31044 (1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1 Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3	PDB MMDB 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	n/a	1.21E+3	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM31040 (1-Ethyl-6-methyl-3-phenyl-1H-pyrimido[5,4-e][1,2,4...) Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1 Show InChI InChI=1S/C14H13N5O2/c1-3-19-12-10(13(20)18(2)14(21)16-12)15-11(17-19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.72E+3	n/a	n/a	n/a	37
Yale University					Assay Description Cell assay using BT474, SKBR3 and MCF-12F cell lines measured by WST-1 colorimetric cell proliferation assay.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM34905 (1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...) Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1 Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	414	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description AlphaScreen technology based high-throughput (ALPHA) assay is used to identify inhibitors of Hsp90-TPR2A interaction.				ACS Chem Biol 3: 645-54 (2008) Article DOI: 10.1021/cb800162x BindingDB Entry DOI: 10.7270/Q22N50N6
					More data for this Ligand-Target Pair