Compile Data Set for Download or QSAR

Found 2524 hits for UniProtKB: P08238   

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))	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	0.0640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					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	0.0690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50048364 (CHEMBL3309997) Show SMILES OCCCNc1ccc2c3ncnn3c(nc2c1)-c1ccc2OCOc2c1 Show InChI InChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Curated by ChEMBL					Assay Description Inhibition of Hsp90 (unknown origin) by FP displacement assay				Bioorg Med Chem 22: 4135-50 (2014) Article DOI: 10.1016/j.bmc.2014.05.056 BindingDB Entry DOI: 10.7270/Q2S46TMD
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50378702 (CHEMBL560895 | SNX-2112) Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/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 Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged full length human HSP90 (9 to 236 residues) expressed in Escherichia coli BL21(DE3) cells after 18 hrs by fluore...				J Med Chem 63: 10135-10157 (2020) Article DOI: 10.1021/acs.jmedchem.9b02038 BindingDB Entry DOI: 10.7270/Q2S46WJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 by fluorescence polarization assay				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097905 (CHEMBL3589960) Show SMILES CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(10.02,2.79,;8.78,2.77,;9.39,3.84,;9.41,1.71,;7.24,2.75,;6.49,1.4,;5.89,.33,;7.12,.35,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-11.34,-4.22,;-9.35,-5.69,;-7.84,-5.37,)| Show InChI InChI=1S/C24H26Cl2F3N7O2/c1-23(2,12-24(3,28)29)34-22(37)35-10-15-17(11-35)32-21(30)33-20(15)19-16(26)6-13(25)7-18(19)38-5-4-36-9-14(27)8-31-36/h6-9H,4-5,10-12H2,1-3H3,(H,34,37)(H2,30,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394056 (CHEMBL2158577) Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C18H15ClFN5O3S/c1-28-13-5-11(19)10(4-12(13)26)16-15-9(6-21)7-23-17(15)25-18(24-16)29-8-14(27)22-3-2-20/h4-5,7,26H,2-3,8H2,1H3,(H,22,27)(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394065 (CHEMBL2158626) Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-28-16-8-13(14(21)9-15(16)22)18-17-12(10-23)11-24-19(17)26-20(25-18)29-3/h8-9,11H,4-7H2,1-3H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394058 (CHEMBL2158570) Show SMILES CCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C19H18ClN5O3S/c1-4-22-15(26)9-29-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-13(27-2)14(28-3)6-12(11)20/h5-6,8H,4,9H2,1-3H3,(H,22,26)(H,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097903 (CHEMBL3589958) Show SMILES CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(5.89,.33,;6.49,1.4,;7.12,.35,;7.24,2.75,;8.78,2.77,;9.39,3.84,;10.02,2.79,;9.41,1.71,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-11.34,-4.22,;-9.35,-5.69,;-7.84,-5.37,)| Show InChI InChI=1S/C23H23Cl2F4N7O2/c1-22(2,11-23(27,28)29)34-21(37)35-9-14-16(10-35)32-20(30)33-19(14)18-15(25)5-12(24)6-17(18)38-4-3-36-8-13(26)7-31-36/h5-8H,3-4,9-11H2,1-2H3,(H,34,37)(H2,30,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50378702 (CHEMBL560895 | SNX-2112) Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394064 (CHEMBL2158627) Show SMILES COc1cc(Cl)c(cc1OCCN1CC[C@H](F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 |r| Show InChI InChI=1S/C21H21ClFN5O2S/c1-29-16-8-15(22)14(7-17(16)30-6-5-28-4-3-13(23)11-28)19-18-12(9-24)10-25-20(18)27-21(26-19)31-2/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394059 (CHEMBL2158569) Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NC(C)C)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H18ClN5O3S/c1-9(2)23-15(27)8-29-19-24-17(16-10(6-21)7-22-18(16)25-19)11-4-13(26)14(28-3)5-12(11)20/h4-5,7,9,26H,8H2,1-3H3,(H,23,27)(H,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50030868 ((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...) Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O |r,w:20.19,17.17,6.6,t:31| Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097907 (CHEMBL3589962) Show SMILES CC(C)(NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1)C12CC(C1)C2 |(6.8,.01,;7,1.23,;7.95,.45,;5.55,.68,;5.31,-.84,;6.26,-1.62,;3.87,-1.38,;2.61,-.55,;1.4,-1.49,;-.12,-1.2,;-1.12,-2.4,;-2.33,-2.19,;-.59,-3.85,;.94,-4.12,;1.92,-2.93,;3.45,-2.87,;1.47,-5.57,;2.99,-5.84,;3.78,-4.9,;3.51,-7.29,;2.51,-8.47,;2.93,-9.63,;1,-8.19,;.48,-6.75,;-1.04,-6.48,;-2.03,-7.65,;-3.55,-7.38,;-4.54,-8.56,;-6.07,-8.44,;-6.64,-9.86,;-7.84,-10.16,;-5.46,-10.85,;-4.16,-10.04,;7.24,2.75,;6.13,1.66,;5.06,3.02,;6.27,2.44,;6.44,4.11,)| Show InChI InChI=1S/C26H28Cl2FN7O2/c1-25(2,26-7-14(8-26)9-26)34-24(37)35-12-17-19(13-35)32-23(30)33-22(17)21-18(28)5-15(27)6-20(21)38-4-3-36-11-16(29)10-31-36/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3,(H,34,37)(H2,30,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394066 (CHEMBL2158625) Show SMILES CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C20H19Cl2N5OS/c1-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(15(22)9-14(13)21)28-7-6-27-4-2-3-5-27/h8-9,11H,2-7H2,1H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50048357 (CHEMBL3309990) Show SMILES Nc1nc2c3c(F)cccc3nc(Cc3ccc4OCOc4c3)n2n1 Show InChI InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Curated by ChEMBL					Assay Description Inhibition of Hsp90 (unknown origin) by FP displacement assay				Bioorg Med Chem 22: 4135-50 (2014) Article DOI: 10.1016/j.bmc.2014.05.056 BindingDB Entry DOI: 10.7270/Q2S46TMD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394057 (CHEMBL2158576) Show SMILES COc1cc(Cl)c(cc1OC)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H17ClFN5O3S/c1-28-13-5-11(12(20)6-14(13)29-2)17-16-10(7-22)8-24-18(16)26-19(25-17)30-9-15(27)23-4-3-21/h5-6,8H,3-4,9H2,1-2H3,(H,23,27)(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097904 (CHEMBL3589959) Show SMILES CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(10.02,2.79,;8.78,2.77,;9.39,3.84,;9.41,1.71,;7.24,2.75,;6.49,1.4,;5.89,.33,;7.12,.35,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-9.35,-5.69,;-7.84,-5.37,)| Show InChI InChI=1S/C24H27Cl2F2N7O2/c1-23(2,13-24(3,27)28)33-22(36)34-11-15-17(12-34)31-21(29)32-20(15)19-16(26)9-14(25)10-18(19)37-8-7-35-6-4-5-30-35/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,33,36)(H2,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394062 (CHEMBL2158630) Show SMILES CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C21H24ClN5O2S/c1-5-27(6-2)7-8-30-21-25-19(18-13(11-23)12-24-20(18)26-21)14-9-16(28-3)17(29-4)10-15(14)22/h9-10,12H,5-8H2,1-4H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097906 (CHEMBL3589961) Show SMILES CC(C)(NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C12CC(C1)C2 |(6.8,.01,;7,1.23,;7.95,.45,;5.55,.68,;5.31,-.84,;6.26,-1.62,;3.87,-1.38,;2.61,-.55,;1.4,-1.49,;-.12,-1.2,;-1.12,-2.4,;-2.33,-2.19,;-.59,-3.85,;.94,-4.12,;1.92,-2.93,;3.45,-2.87,;1.47,-5.57,;2.99,-5.84,;3.78,-4.9,;3.51,-7.29,;2.51,-8.47,;2.93,-9.63,;1,-8.19,;.48,-6.75,;-1.04,-6.48,;-2.03,-7.65,;-3.55,-7.38,;-4.54,-8.56,;-6.07,-8.44,;-6.64,-9.86,;-5.46,-10.85,;-4.16,-10.04,;7.24,2.75,;6.13,1.66,;5.06,3.02,;6.27,2.44,;6.44,4.11,)| Show InChI InChI=1S/C26H29Cl2N7O2/c1-25(2,26-10-15(11-26)12-26)33-24(36)34-13-17-19(14-34)31-23(29)32-22(17)21-18(28)8-16(27)9-20(21)37-7-6-35-5-3-4-30-35/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,33,36)(H2,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394055 (CHEMBL2158563) Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SCC(=O)NC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C22H24Cl2N6O2S/c1-4-30(5-2)6-7-32-17-8-14(15(23)9-16(17)24)20-19-13(10-25)11-27-21(19)29-22(28-20)33-12-18(31)26-3/h8-9,11H,4-7,12H2,1-3H3,(H,26,31)(H,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					More data for this Ligand-Target Pair
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	8.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Inhibition of HSP90beta				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50048374 (CHEMBL3310151) Show SMILES CN1CCN(CC1)c1cc(F)c2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1 Show InChI InChI=1S/C22H22FN7O2/c1-28-4-6-29(7-5-28)14-10-15(23)20-16(11-14)25-19(30-21(20)26-22(24)27-30)9-13-2-3-17-18(8-13)32-12-31-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Curated by ChEMBL					Assay Description Inhibition of Hsp90 (unknown origin) by FP displacement assay				Bioorg Med Chem 22: 4135-50 (2014) Article DOI: 10.1016/j.bmc.2014.05.056 BindingDB Entry DOI: 10.7270/Q2S46TMD
					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	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50097902 (CHEMBL3589957) Show SMILES CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(5.89,.33,;6.49,1.4,;7.12,.35,;7.24,2.75,;8.78,2.77,;9.39,3.84,;10.02,2.79,;9.41,1.71,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-9.35,-5.69,;-7.84,-5.37,)| Show InChI InChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacokinetics Curated by ChEMBL					Assay Description Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay				J Med Chem 58: 5691-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00201 BindingDB Entry DOI: 10.7270/Q2ZP47W8
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003884 (CHEMBL3235335) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCCC2)c1 Show InChI InChI=1S/C26H34N4O2/c1-26(2)13-21-24(23(31)14-26)19-10-11-29(3)15-22(19)30(21)17-8-9-18(25(27)32)20(12-17)28-16-6-4-5-7-16/h8-9,12,16,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50048365 (CHEMBL3309998) Show SMILES Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4OCOc4c3)n2n1 Show InChI InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Curated by ChEMBL					Assay Description Inhibition of Hsp90 (unknown origin) by FP displacement assay				Bioorg Med Chem 22: 4135-50 (2014) Article DOI: 10.1016/j.bmc.2014.05.056 BindingDB Entry DOI: 10.7270/Q2S46TMD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50394063 (CHEMBL2158628) Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C21H20ClF2N5O2S/c1-30-15-8-14(22)13(7-16(15)31-6-5-29-4-3-21(23,24)11-29)18-17-12(9-25)10-26-19(17)28-20(27-18)32-2/h7-8,10H,3-6,11H2,1-2H3,(H,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis Ltd. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay				Bioorg Med Chem 20: 6770-89 (2012) Article DOI: 10.1016/j.bmc.2012.08.050 BindingDB Entry DOI: 10.7270/Q2KS6SN4
					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	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003876 (CHEMBL3235360) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003885 (CHEMBL3235336) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2CC2)c1 Show InChI InChI=1S/C25H32N4O2/c1-25(2)11-20-23(22(30)12-25)18-8-9-28(3)14-21(18)29(20)16-6-7-17(24(26)31)19(10-16)27-13-15-4-5-15/h6-7,10,15,27H,4-5,8-9,11-14H2,1-3H3,(H2,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003878 (CHEMBL3235362) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1cccc(F)c1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-7-8-28-25(31)24(17)20(11-19)16-5-4-6-18(27)9-16/h4-6,9-11,14H,7-8,12-13H2,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50030868 ((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...) Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O |r,w:20.19,17.17,6.6,t:31| Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50606766 (CHEMBL5218680) Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1ccnn1C)C(N)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114516 BindingDB Entry DOI: 10.7270/Q2TQ65N5
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM126083 (US8779142, 102) Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O Show InChI InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to recombinant human HSP90beta expressed in Escherichia coli preincubated for 2 hrs followed by Geldanamycin-...				J Med Chem 63: 1798-1822 (2020) Article DOI: 10.1021/acs.jmedchem.9b00940 BindingDB Entry DOI: 10.7270/Q23X8B3C
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM126083 (US8779142, 102) Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O Show InChI InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human HSP90-beta by fluorescence polarization competitive binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01715 BindingDB Entry DOI: 10.7270/Q2Z323H2
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003888 (CHEMBL3235339) Show SMILES CCCNc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C24H32N4O2/c1-5-9-26-18-11-15(6-7-16(18)23(25)30)28-19-12-24(2,3)13-21(29)22(19)17-8-10-27(4)14-20(17)28/h6-7,11,26H,5,8-10,12-14H2,1-4H3,(H2,25,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003891 (CHEMBL3235342) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC2(C)COC2)c1 Show InChI InChI=1S/C26H34N4O3/c1-25(2)10-20-23(22(31)11-25)18-7-8-29(4)12-21(18)30(20)16-5-6-17(24(27)32)19(9-16)28-13-26(3)14-33-15-26/h5-6,9,28H,7-8,10-15H2,1-4H3,(H2,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003893 (CHEMBL3235344) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(C)(C)C)c1 Show InChI InChI=1S/C26H36N4O2/c1-25(2,3)15-28-19-11-16(7-8-17(19)24(27)32)30-20-12-26(4,5)13-22(31)23(20)18-9-10-29(6)14-21(18)30/h7-8,11,28H,9-10,12-15H2,1-6H3,(H2,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003887 (CHEMBL3235338) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NC2CCSCC2)c1 Show InChI InChI=1S/C26H34N4O2S/c1-26(2)13-21-24(23(31)14-26)19-6-9-29(3)15-22(19)30(21)17-4-5-18(25(27)32)20(12-17)28-16-7-10-33-11-8-16/h4-5,12,16,28H,6-11,13-15H2,1-3H3,(H2,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003892 (CHEMBL3235343) Show SMILES CC(C)Nc1cc(ccc1C(N)=O)-n1c2CN(C)CCc2c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C24H32N4O2/c1-14(2)26-18-10-15(6-7-16(18)23(25)30)28-19-11-24(3,4)12-21(29)22(19)17-8-9-27(5)13-20(17)28/h6-7,10,14,26H,8-9,11-13H2,1-5H3,(H2,25,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003865 (CHEMBL3235352) Show SMILES CC(C)Cc1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O Show InChI InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Idec Inc. Curated by ChEMBL					Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP				J Med Chem 53: 3-17 (2010) Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003890 (CHEMBL3235341) Show SMILES CN1CCc2c(C1)n(c1CC(C)(C)CC(=O)c21)-c1ccc(C(N)=O)c(NCC(F)F)c1 Show InChI InChI=1S/C23H28F2N4O2/c1-23(2)9-17-21(19(30)10-23)15-6-7-28(3)12-18(15)29(17)13-4-5-14(22(26)31)16(8-13)27-11-20(24)25/h4-5,8,20,27H,6-7,9-12H2,1-3H3,(H2,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair

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