Compile Data Set for Download or QSAR

Found 177 hits of ec50 for UniProtKB: P08238   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM20927 (4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	6	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15359 ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| 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/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1	PDB MMDB 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	n/a	7	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20808 (2-amino-6-halopurine analogue, 30 | 6-chloro-9-[(4...) Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1I Show InChI InChI=1S/C13H12ClIN6/c1-6-3-17-8(7(2)9(6)15)4-21-5-18-10-11(14)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	9	n/a	n/a	n/a	n/a
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	10.2	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180307 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(pent-4...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3I)nc12 Show InChI InChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)	PDB MMDB 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	n/a	10.8	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180307 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(pent-4...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3I)nc12 Show InChI InChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)	PDB MMDB 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	n/a	10.9	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20807 (2-amino-6-halopurine analogue, 29 | 9-[(4-bromo-3,...) Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1Br Show InChI InChI=1S/C13H12BrClN6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	21	n/a	16	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	16.1	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20799 (2-amino-6-halopurine analogue, 16 | 6-chloro-9-[(5...) Show SMILES COc1c(C)ncc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-9(4-17-8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB 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	n/a	20	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12 Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)	PDB MMDB 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	n/a	22	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to Hsp90 by fluorescence polarization assay				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180308 (2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12 Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	22.3	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180308 (2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12 Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	23.7	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20913 (Isoxazole, 40d | N-ethyl-5-(5-ethyl-2,4-dihydroxyp...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(O)cc1O Show InChI InChI=1S/C25H29N3O5/c1-3-17-13-19(21(30)14-20(17)29)24-22(23(27-33-24)25(31)26-4-2)18-7-5-16(6-8-18)15-28-9-11-32-12-10-28/h5-8,13-14,29-30H,3-4,9-12,15H2,1-2H3,(H,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	25	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20813 (2-amino-6-halopurine analogue, 35 | 6-chloro-9-{[3...) Show SMILES CSc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	27	n/a	n/a	n/a	n/a
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20783 (CHEMBL212133 | Pyridothiazole analogue, 27 | dieth...) Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C17H19BrN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22)	PDB MMDB 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	n/a	28	n/a	n/a	n/a	n/a
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 5352-62 (2006) Article DOI: 10.1021/jm051146h BindingDB Entry DOI: 10.7270/Q26M354P
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20916 (Isoxazole, 41i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O Show InChI InChI=1S/C32H34FN3O4/c1-2-34-32(39)30-29(23-11-7-22(8-12-23)20-36-16-4-3-5-17-36)31(40-35-30)26-18-24(27(37)19-28(26)38)13-6-21-9-14-25(33)15-10-21/h7-12,14-15,18-19,37-38H,2-6,13,16-17,20H2,1H3,(H,34,39)	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	26	n/a	29	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20912 (5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccccc2)c(O)cc1O Show InChI InChI=1S/C31H33N3O5/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	29	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20785 (CHEMBL212850 | Pyridothiazole analogue, 29 | dieth...) Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C17H19ClN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22)	PDB MMDB 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	n/a	30	n/a	n/a	n/a	n/a
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 5352-62 (2006) Article DOI: 10.1021/jm051146h BindingDB Entry DOI: 10.7270/Q26M354P
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20800 (2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...) Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)	PDB MMDB 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	n/a	30	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20771 (Benzothiazole analogue, 24 | CHEMBL377371 | diethy...) Show SMILES CCOP(=O)(CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C18H20ClN6O3PS2/c1-3-27-29(26,28-4-2)9-8-25-16-13(15(20)21-10-22-16)24-17(25)31-18-23-12-7-5-6-11(19)14(12)30-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,20,21,22)	PDB MMDB 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	n/a	30	n/a	n/a	7.2	37
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 5352-62 (2006) Article DOI: 10.1021/jm051146h BindingDB Entry DOI: 10.7270/Q26M354P
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180310 (2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	30.5	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20778 (8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-{2-...) Show SMILES CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12 Show InChI InChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24)	PDB MMDB 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	n/a	35	n/a	n/a	n/a	n/a
Conforma Therapeutics Corporation					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 49: 5352-62 (2006) Article DOI: 10.1021/jm051146h BindingDB Entry DOI: 10.7270/Q26M354P
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20922 (Isoxazole, 41k | N-ethyl-5-[5-(4-fluorophenyl)-2,4...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccc(F)cc1 Show InChI InChI=1S/C30H30FN3O4/c1-2-32-30(37)28-27(21-8-6-19(7-9-21)18-34-14-4-3-5-15-34)29(38-33-28)24-16-23(25(35)17-26(24)36)20-10-12-22(31)13-11-20/h6-13,16-17,35-36H,2-5,14-15,18H2,1H3,(H,32,37)	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	36	n/a	35	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20806 (2-amino-6-halopurine analogue, 28 | 6-chloro-9-[(4...) Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1Cl Show InChI InChI=1S/C13H12Cl2N6/c1-6-3-17-8(7(2)9(6)14)4-21-5-18-10-11(15)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	38	n/a	n/a	n/a	n/a
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180306 (8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	38.8	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20915 (Isoxazole, 40i | N-ethyl-5-{5-[2-(4-fluorophenyl)e...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2ccc(F)cc2)c(O)cc1O Show InChI InChI=1S/C31H32FN3O5/c1-2-33-31(38)29-28(22-8-4-21(5-9-22)19-35-13-15-39-16-14-35)30(40-34-29)25-17-23(26(36)18-27(25)37)10-3-20-6-11-24(32)12-7-20/h4-9,11-12,17-18,36-37H,2-3,10,13-16,19H2,1H3,(H,33,38)	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	20	n/a	39	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12 Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)	PDB MMDB 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	n/a	39.1	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20928 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	40	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20914 (4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	41	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20812 (2-amino-6-halopurine analogue, 34 | 6-chloro-9-[(3...) Show SMILES Cc1cnc(Cn2cnc3c(Cl)nc(N)nc23)c(C)c1C Show InChI InChI=1S/C14H15ClN6/c1-7-4-17-10(9(3)8(7)2)5-21-6-18-11-12(15)19-14(16)20-13(11)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	42	n/a	n/a	n/a	n/a
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20789 (2-amino-6-halopurine analogue, 18a | 6-chloro-9-[(...) Show SMILES COc1cc(Cn2cnc3c(Cl)nc(N)nc23)c(Cl)c(OC)c1OC Show InChI InChI=1S/C15H15Cl2N5O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation				Bioorg Med Chem 17: 2225-35 (2009) Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)	PDB MMDB 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	n/a	50.4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180301 (2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...) Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12 Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)	PDB MMDB 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	n/a	50.4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180305 (2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12 Show InChI InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	51.2	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20792 (2-amino-6-halopurine analogue, 27 | 6-bromo-9-[(2-...) Show SMILES COc1cc(Cn2cnc3c(Br)nc(N)nc23)c(Br)c(OC)c1OC Show InChI InChI=1S/C15H15Br2N5O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	55	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180306 (8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	55.4	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20904 (5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C23H26ClN3O4/c1-4-25-23(30)21-20(15-9-7-14(8-10-15)13-27(5-2)6-3)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h7-12,28-29H,4-6,13H2,1-3H3,(H,25,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	64	n/a	56	n/a	n/a	7.4	22
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180310 (2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	56.5	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20917 (Isoxazole, 40j | N-ethyl-5-{5-[2-(3-fluorophenyl)e...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CCc2cccc(F)c2)c(O)cc1O Show InChI InChI=1S/C31H32FN3O5/c1-2-33-31(38)29-28(22-9-7-21(8-10-22)19-35-12-14-39-15-13-35)30(40-34-29)25-17-23(26(36)18-27(25)37)11-6-20-4-3-5-24(32)16-20/h3-5,7-10,16-18,36-37H,2,6,11-15,19H2,1H3,(H,33,38)	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	26	n/a	58	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20905 (5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(pip...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C24H26ClN3O4/c1-2-26-24(31)22-21(23(32-27-22)17-12-18(25)20(30)13-19(17)29)16-8-6-15(7-9-16)14-28-10-4-3-5-11-28/h6-9,12-13,29-30H,2-5,10-11,14H2,1H3,(H,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	61	n/a	n/a	7.4	22
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20925 (5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	65	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20908 (5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(dimethylam...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(C)C)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	69	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20790 (2-amino-6-halopurine analogue, 18b | 9-[(2-bromo-3...) Show SMILES COc1cc(Cn2cnc3c(Cl)nc(N)nc23)c(Br)c(OC)c1OC Show InChI InChI=1S/C15H15BrClN5O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H2,18,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	7.2	37
Biogen Idec					Assay Description EC50 was defined as the concentration of the compound at which there was 50% degradation of the Her-2/neu protein in MCF7 breast carcinoma cells. Sam...				J Med Chem 50: 2767-78 (2007) Article DOI: 10.1021/jm050752+ BindingDB Entry DOI: 10.7270/Q22Z13ST
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM20924 (5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8	n/a	70	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 51: 196-218 (2008) Article DOI: 10.1021/jm701018h BindingDB Entry DOI: 10.7270/Q2JW8C5C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50165272 (8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12 Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)	PDB MMDB 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	n/a	77.1	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50180305 (2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-...) Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12 Show InChI InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)	PDB MMDB 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	n/a	77.2	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line				J Med Chem 49: 381-90 (2006) Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71
					More data for this Ligand-Target Pair

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