Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50005297   

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/90-beta (Homo sapiens (Human))	BDBM50490754 (CHEMBL2336002) Show SMILES COc1cccc(c1)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C20H18N4O3S/c1-27-16-8-4-5-13(10-16)17-11-19(23-20(22)18(17)12-21)14-6-3-7-15(9-14)24-28(2,25)26/h3-11,24H,1-2H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490755 (CHEMBL2336004) Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1cc(-c2ccccc2Br)c(C#N)c(N)n1 Show InChI InChI=1S/C19H15BrN4O2S/c1-27(25,26)24-13-6-4-5-12(9-13)18-10-15(16(11-21)19(22)23-18)14-7-2-3-8-17(14)20/h2-10,24H,1H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490756 (CHEMBL2335999) Show SMILES COc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C20H18N4O3S/c1-27-16-8-6-13(7-9-16)17-11-19(23-20(22)18(17)12-21)14-4-3-5-15(10-14)24-28(2,25)26/h3-11,24H,1-2H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	541	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490757 (CHEMBL2335998) Show SMILES COc1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C21H20N4O4S/c1-28-19-8-7-13(10-20(19)29-2)16-11-18(24-21(23)17(16)12-22)14-5-4-6-15(9-14)25-30(3,26)27/h4-11,25H,1-3H3,(H2,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	867	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490758 (CHEMBL2335994) Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1cc(-c2ccccc2Cl)c(C#N)c(N)n1 Show InChI InChI=1S/C19H15ClN4O2S/c1-27(25,26)24-13-6-4-5-12(9-13)18-10-15(16(11-21)19(22)23-18)14-7-2-3-8-17(14)20/h2-10,24H,1H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	950	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490764 (CHEMBL2336003) Show SMILES CCN(CC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H25N5O2S/c1-4-28(5-2)19-11-9-16(10-12-19)20-14-22(26-23(25)21(20)15-24)17-7-6-8-18(13-17)27-31(3,29)30/h6-14,27H,4-5H2,1-3H3,(H2,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	783	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490760 (CHEMBL2335997) Show SMILES COc1ccccc1-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C20H18N4O3S/c1-27-19-9-4-3-8-15(19)16-11-18(23-20(22)17(16)12-21)13-6-5-7-14(10-13)24-28(2,25)26/h3-11,24H,1-2H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	634	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50008057 (BMS-722782 | CHEBI:64153 | TANESPIMYCIN) Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	99	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490761 (CHEMBL2336001) Show SMILES COc1cccc(c1O)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C20H18N4O4S/c1-28-18-8-4-7-14(19(18)25)15-10-17(23-20(22)16(15)11-21)12-5-3-6-13(9-12)24-29(2,26)27/h3-10,24-25H,1-2H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	252	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490762 (CHEMBL2335995) Show SMILES CN(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C21H21N5O2S/c1-26(2)17-9-7-14(8-10-17)18-12-20(24-21(23)19(18)13-22)15-5-4-6-16(11-15)25-29(3,27)28/h4-12,25H,1-3H3,(H2,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	371	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490763 (CHEMBL2336000) Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1cc(-c2ccc(O)cc2)c(C#N)c(N)n1 Show InChI InChI=1S/C19H16N4O3S/c1-27(25,26)23-14-4-2-3-13(9-14)18-10-16(17(11-20)19(21)22-18)12-5-7-15(24)8-6-12/h2-10,23-24H,1H3,(H2,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50490759 (CHEMBL2335996) Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1cc(-c2cccc(F)c2)c(C#N)c(N)n1 Show InChI InChI=1S/C19H15FN4O2S/c1-27(25,26)24-15-7-3-5-13(9-15)18-10-16(17(11-21)19(22)23-18)12-4-2-6-14(20)8-12/h2-10,24H,1H3,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Universit£ di Palermo Curated by ChEMBL					Assay Description Inhibition of biotinylated geldanamycin binding to human recombinant Hsp90 ATP binding domain after 60 mins by fluorescence assay				J Med Chem 56: 3424-8 (2013) Article DOI: 10.1021/jm4002023 BindingDB Entry DOI: 10.7270/Q2RR225V
					More data for this Ligand-Target Pair