Found 1869 hits of ic50 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-alpha/90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| 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
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| 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
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50150160
(CHEMBL338481 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)Show SMILES CO[C@H]1CC(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)c2NC(=O)OCC(C)C |w:6.6,16.16,t:28| Show InChI InChI=1S/C33H47N3O10/c1-17(2)16-45-33(42)36-27-22-12-18(3)13-26(44-8)28(38)20(5)14-21(6)30(46-32(34)41)25(43-7)11-9-10-19(4)31(40)35-23(29(22)39)15-24(27)37/h9-12,14-15,17,20,25-26,28,30,37-39H,13,16H2,1-8H3,(H2,34,41)(H,35,40)(H,36,42)/b11-9?,18-12?,19-10?,21-14+/t20-,25-,26-,28+,30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Conforma Therapeutics Corporation
Curated by ChEMBL
| Assay Description Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate |
J Med Chem 47: 3865-73 (2004)
Article DOI: 10.1021/jm0306125 BindingDB Entry DOI: 10.7270/Q2NC60N3 |
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 | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| 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
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01700 BindingDB Entry DOI: 10.7270/Q2125X9Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50379853
(CHEMBL2011854)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1 Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23) | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated Her2 degradation in human AU565 cells after 24 hrs by ELISA |
Bioorg Med Chem Lett 22: 2550-4 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.137 BindingDB Entry DOI: 10.7270/Q2WQ04TB |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50005781
(ALVESPIMYCIN | CHEBI:65324)Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)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:7,25,t:17,23,36| Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation |
Bioorg Med Chem Lett 18: 6273-8 (2008)
Article DOI: 10.1016/j.bmcl.2008.09.081 BindingDB Entry DOI: 10.7270/Q29C717D |
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
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01700 BindingDB Entry DOI: 10.7270/Q2125X9Q |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50249943
(11-O-(Hydrzinocarbonyl)-17-[2-(dimethylamino)ethyl...)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]1OC(O)=NN)cc(O)c2N=CCN(C)C |r,w:17.16,14.14,36.37,42.43,t:28| Show InChI InChI=1S/C33H50N6O9/c1-18-14-22-27(36-12-13-39(5)6)24(40)17-23(28(22)41)37-31(42)19(2)10-9-11-25(45-7)29(47-32(34)43)20(3)16-21(4)30(26(15-18)46-8)48-33(44)38-35/h9-12,16-18,21,25-26,29-30,40-41H,13-15,35H2,1-8H3,(H2,34,43)(H,37,42)(H,38,44)/b11-9?,19-10?,20-16+,36-12?/t18-,21+,25+,26+,29+,30-/m1/s1 | 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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Kosan Biosciences, Inc.
Curated by ChEMBL
| Assay Description Binding affinity to human recombinant HSP90 |
J Med Chem 52: 3265-73 (2009)
Article DOI: 10.1021/jm900098v BindingDB Entry DOI: 10.7270/Q2V40W5R |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50379853
(CHEMBL2011854)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1 Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23) | 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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90 in human A375 cells assessed as induction of HSP70 synthesis after 24 hrs by TRITC assay |
Bioorg Med Chem Lett 22: 2550-4 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.137 BindingDB Entry DOI: 10.7270/Q2WQ04TB |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225747
(hsp90_44)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccnc3)cc2[nH]c1=O |(.22,-8.41,;.7,-6.94,;-.33,-5.8,;.14,-4.33,;-.89,-3.19,;1.65,-4.01,;2.68,-5.16,;2.2,-6.62,;3.23,-7.77,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;7.59,.24,;7.59,1.78,;8.92,2.55,;9.69,1.21,;8.15,3.88,;10.26,3.32,;10.26,4.86,;11.59,5.63,;12.93,4.86,;12.93,3.32,;11.59,2.55,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)| Show InChI InChI=1S/C19H15ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26H,9H2,(H,23,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 5.22 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50361691
(CHEMBL1940934)Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(26.07,-47.21,;24.53,-47.2,;23.76,-45.87,;22.22,-45.86,;21.56,-44.47,;21.35,-47.13,;21.87,-48.58,;20.65,-49.52,;19.38,-48.65,;19.81,-47.18,;18.87,-45.96,;17.34,-45.92,;16.54,-47.24,;16.59,-44.57,;15.05,-44.55,;14.31,-43.19,;15.12,-41.87,;14.38,-40.52,;12.84,-40.48,;12.03,-41.79,;13.52,-42.19,;12.43,-43.27,;10.5,-41.75,;9.77,-40.4,;8.23,-40.36,;7.42,-41.67,;5.88,-41.63,;8.17,-43.03,;9.7,-43.06,;16.66,-41.91,;17.39,-43.26,;18.05,-49.42,;16.71,-48.66,;15.38,-49.43,;14.05,-48.66,;14.05,-47.12,;12.71,-49.43,;15.38,-50.97,;14.05,-51.74,;16.71,-51.74,;18.05,-50.97,;19.39,-51.74,)| Show InChI InChI=1S/C29H35FN4O7S/c1-4-31-29(38)26-25(27(41-34-26)22-13-21(16(2)3)23(35)14-24(22)36)33-28(37)18-7-5-17(6-8-18)15-32-42(39,40)20-11-9-19(30)10-12-20/h9-14,16-18,32,35-36H,4-8,15H2,1-3H3,(H,31,38)(H,33,37)/t17-,18- | 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 | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Ferrara
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay |
J Med Chem 54: 8592-604 (2011)
Article DOI: 10.1021/jm201155e BindingDB Entry DOI: 10.7270/Q2QF8T9M |
More data for this Ligand-Target Pair | |
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
| n/a | n/a | 6 | 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 Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis |
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)) | 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)) | 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)) | 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 | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation |
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
| n/a | n/a | 7 | 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 Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis |
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)) | 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 | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation |
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)) | 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
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation |
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)) | 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
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation |
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)) | BDBM20800
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)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 | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation |
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
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells |
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)) | BDBM50480378
(CHEMBL563608)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:22.23,wD:25.27,(2.14,2.41,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.35,-2,;-3.43,-.12,;-2.38,.77,;-1.03,1.55,;-1.03,2.79,;.3,.77,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,)| Show InChI InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50361698
(CHEMBL1941047)Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@@H](CC1)N1CCOCC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.20,(44.11,-32.81,;42.57,-32.8,;41.81,-31.46,;40.27,-31.46,;39.6,-30.07,;39.4,-32.73,;39.91,-34.18,;38.69,-35.12,;37.42,-34.24,;37.86,-32.77,;36.92,-31.55,;35.38,-31.52,;34.58,-32.83,;34.64,-30.17,;35.44,-28.86,;34.71,-27.51,;33.17,-27.47,;32.37,-28.79,;33.1,-30.14,;32.44,-26.12,;33.25,-24.81,;32.52,-23.46,;30.98,-23.41,;30.17,-24.73,;30.9,-26.09,;36.09,-35.02,;34.75,-34.25,;33.43,-35.02,;32.09,-34.25,;32.09,-32.71,;30.76,-35.02,;33.42,-36.57,;32.09,-37.34,;34.76,-37.34,;36.1,-36.57,;37.43,-37.33,)| Show InChI InChI=1S/C26H36N4O6/c1-4-27-26(34)23-22(24(36-29-23)19-13-18(15(2)3)20(31)14-21(19)32)28-25(33)16-5-7-17(8-6-16)30-9-11-35-12-10-30/h13-17,31-32H,4-12H2,1-3H3,(H,27,34)(H,28,33)/t16-,17+ | 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 | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Ferrara
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay |
J Med Chem 54: 8592-604 (2011)
Article DOI: 10.1021/jm201155e BindingDB Entry DOI: 10.7270/Q2QF8T9M |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50479788
(CHEMBL486750)Show SMILES Cc1cc(ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O)C(=O)N1CC(F)(F)C1 |r| Show InChI InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3/t17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation |
Bioorg Med Chem Lett 18: 6273-8 (2008)
Article DOI: 10.1016/j.bmcl.2008.09.081 BindingDB Entry DOI: 10.7270/Q29C717D |
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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
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)) | BDBM225748
(hsp90_45)Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2[nH]c1=O |(9.56,-13.8,;10.03,-12.33,;9,-11.19,;9.48,-9.72,;8.45,-8.58,;10.99,-9.4,;12.02,-10.55,;11.54,-12.01,;12.57,-13.16,;11.46,-7.94,;12.93,-7.46,;14.26,-8.23,;15.59,-7.46,;15.59,-5.92,;16.93,-5.15,;16.93,-3.61,;18.26,-2.84,;19.03,-4.18,;17.49,-1.51,;19.59,-2.07,;19.59,-.53,;20.93,.24,;22.26,-.53,;23.6,.24,;24.93,-.53,;24.93,-2.07,;23.6,-2.84,;22.26,-2.07,;20.93,-2.84,;14.26,-5.15,;12.93,-5.92,;11.46,-5.45,;10.56,-6.69,;9.02,-6.69,)| Show InChI InChI=1S/C24H18BrN3O5S/c25-18-11-21(23(30)12-22(18)29)28-20-8-5-14(9-19(20)27-24(28)31)13-26-34(32,33)17-7-6-15-3-1-2-4-16(15)10-17/h1-12,26,29-30H,13H2,(H,27,31) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50361693
(CHEMBL1938422)Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNC)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(7.43,-35.36,;5.89,-35.35,;5.13,-34.01,;3.59,-34.01,;2.92,-32.62,;2.72,-35.28,;3.23,-36.73,;2.01,-37.67,;.74,-36.79,;1.18,-35.32,;.24,-34.1,;-1.3,-34.07,;-2.1,-35.39,;-2.04,-32.72,;-3.58,-32.69,;-4.32,-31.33,;-3.52,-30.02,;-4.25,-28.66,;-5.79,-28.63,;-6.53,-27.27,;-1.98,-30.06,;-1.24,-31.41,;-.59,-37.57,;-1.92,-36.8,;-3.25,-37.57,;-4.59,-36.8,;-4.59,-35.26,;-5.92,-37.58,;-3.26,-39.12,;-4.59,-39.89,;-1.92,-39.89,;-.58,-39.12,;.75,-39.89,)| Show InChI InChI=1S/C24H34N4O5/c1-5-26-24(32)21-20(27-23(31)15-8-6-14(7-9-15)12-25-4)22(33-28-21)17-10-16(13(2)3)18(29)11-19(17)30/h10-11,13-15,25,29-30H,5-9,12H2,1-4H3,(H,26,32)(H,27,31)/t14-,15- | 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 | 8.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Ferrara
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay |
J Med Chem 54: 8592-604 (2011)
Article DOI: 10.1021/jm201155e BindingDB Entry DOI: 10.7270/Q2QF8T9M |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50361700
(CHEMBL1941049)Show SMILES CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(25.27,-47.09,;23.73,-47.08,;22.96,-45.74,;21.42,-45.74,;20.76,-44.35,;20.55,-47.01,;21.07,-48.46,;19.85,-49.4,;18.57,-48.52,;19.01,-47.05,;18.07,-45.83,;16.53,-45.8,;15.74,-47.11,;15.79,-44.45,;14.26,-44.42,;13.52,-43.07,;14.32,-41.75,;13.59,-40.4,;12.05,-40.36,;11.31,-39.01,;9.78,-38.97,;8.97,-40.28,;9.7,-41.64,;11.25,-41.68,;15.86,-41.79,;16.6,-43.14,;17.24,-49.3,;15.91,-48.53,;14.58,-49.3,;13.25,-48.53,;13.25,-46.99,;11.91,-49.3,;14.58,-50.85,;13.24,-51.62,;15.91,-51.62,;17.25,-50.85,;18.59,-51.61,)| Show InChI InChI=1S/C27H38N4O6/c1-4-28-27(35)24-23(25(37-30-24)20-13-19(16(2)3)21(32)14-22(20)33)29-26(34)18-7-5-17(6-8-18)15-31-9-11-36-12-10-31/h13-14,16-18,32-33H,4-12,15H2,1-3H3,(H,28,35)(H,29,34)/t17-,18- | 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 | 8.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Ferrara
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay |
J Med Chem 54: 8592-604 (2011)
Article DOI: 10.1021/jm201155e BindingDB Entry DOI: 10.7270/Q2QF8T9M |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50150180
(CHEMBL339123 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)Show SMILES CO[C@H]1CC(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)c2NC(=O)c1ccc(CN2CCN(CC2)c2ccc(Cl)cc2)cc1 |w:6.6,16.16,t:28| Show InChI InChI=1S/C46H56ClN5O9/c1-27-22-35-40(50-45(57)32-12-10-31(11-13-32)26-51-18-20-52(21-19-51)34-16-14-33(47)15-17-34)37(53)25-36(42(35)55)49-44(56)28(2)8-7-9-38(59-5)43(61-46(48)58)30(4)24-29(3)41(54)39(23-27)60-6/h7-17,22,24-25,29,38-39,41,43,53-55H,18-21,23,26H2,1-6H3,(H2,48,58)(H,49,56)(H,50,57)/b9-7?,27-22?,28-8?,30-24+/t29-,38-,39-,41+,43-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Conforma Therapeutics Corporation
Curated by ChEMBL
| Assay Description Concentration of test compound required for inhibition of binding of rHsp90 in MCF-7 cell lysate |
J Med Chem 47: 3865-73 (2004)
Article DOI: 10.1021/jm0306125 BindingDB Entry DOI: 10.7270/Q2NC60N3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480563
(CHEMBL561448)Show SMILES COc1c(C)cnc(CN2CC(OC3CCCC3)=Nc3c(Cl)nc(N)nc23)c1C |c:18| Show InChI InChI=1S/C20H25ClN6O2/c1-11-8-23-14(12(2)17(11)28-3)9-27-10-15(29-13-6-4-5-7-13)24-16-18(21)25-20(22)26-19(16)27/h8,13H,4-7,9-10H2,1-3H3,(H2,22,25,26) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Poniard Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90 in human SKBR3 cells assessed as induction of Her2 degradation |
Bioorg Med Chem Lett 19: 2860-4 (2009)
Article DOI: 10.1016/j.bmcl.2009.03.074 BindingDB Entry DOI: 10.7270/Q2FT8PT0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50485848
(CHEMBL2170479)Show SMILES Nc1ncnc2n(CCC3CCN(CC3)C=O)c(Sc3cc4OCCc4cc3Br)nc12 Show InChI InChI=1S/C21H23BrN6O2S/c22-15-9-14-4-8-30-16(14)10-17(15)31-21-26-18-19(23)24-11-25-20(18)28(21)7-3-13-1-5-27(12-29)6-2-13/h9-13H,1-8H2,(H2,23,24,25) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Myrexis Inc.
Curated by ChEMBL
| Assay Description Inhibition of human HSP90 in HCT116 cells expressing Her2 gene assessed as degradation of Her2 after 4 hrs by luciferase reporter gene assay |
J Med Chem 55: 7480-501 (2012)
Article DOI: 10.1021/jm3004619 BindingDB Entry DOI: 10.7270/Q2CC13JM |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50361719
(CHEMBL1941068)Show SMILES CCNC(=O)c1noc(c1NC(=O)c1sc(C)nc1C)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C21H24N4O5S/c1-6-22-20(28)17-16(24-21(29)19-10(4)23-11(5)31-19)18(30-25-17)13-7-12(9(2)3)14(26)8-15(13)27/h7-9,26-27H,6H2,1-5H3,(H,22,28)(H,24,29) | 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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Ferrara
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay |
J Med Chem 54: 8592-604 (2011)
Article DOI: 10.1021/jm201155e BindingDB Entry DOI: 10.7270/Q2QF8T9M |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50150159
(CHEMBL127176 | Carbamic acid (4E,6Z,10E)-(8S,9S,12...)Show SMILES CO[C@H]1CC(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)c2NC(=O)OCCCCN1CCOCC1 |w:6.6,16.16,t:28| Show InChI InChI=1S/C37H54N4O11/c1-22-18-26-31(40-37(47)51-15-8-7-12-41-13-16-50-17-14-41)28(42)21-27(33(26)44)39-35(45)23(2)10-9-11-29(48-5)34(52-36(38)46)25(4)20-24(3)32(43)30(19-22)49-6/h9-11,18,20-21,24,29-30,32,34,42-44H,7-8,12-17,19H2,1-6H3,(H2,38,46)(H,39,45)(H,40,47)/b11-9?,22-18?,23-10?,25-20+/t24-,29-,30-,32+,34-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Conforma Therapeutics Corporation
Curated by ChEMBL
| Assay Description Concentration of test compound required for half-maximal inhibition of binding of Heat shock 90 KD protein by MCF-7 cell lysate assay |
J Med Chem 47: 3865-73 (2004)
Article DOI: 10.1021/jm0306125 BindingDB Entry DOI: 10.7270/Q2NC60N3 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225866
(hsp90_161)Show InChI InChI=1S/C14H6N2O3/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10-12(11)16-19-15-10/h1-6H | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| D3R
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50008059
(CHEBI:5292 | GELDANAMYCIN)Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)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:7,21,t:13,19,32| Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
KEGG PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
Tufts University
Curated by ChEMBL
| Assay Description Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly l... |
Bioorg Med Chem 22: 3989-93 (2014)
Article DOI: 10.1016/j.bmc.2014.06.006 BindingDB Entry DOI: 10.7270/Q24F1SDM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225838
(hsp90_129)Show SMILES OC(=O)c1ccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)cc1 Show InChI InChI=1S/C21H11N3O5/c25-19-12-3-1-2-4-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-7-5-10(6-8-11)21(27)28/h1-9,22H,(H,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225839
(hsp90_130)Show SMILES OC(=O)c1cccc(Nc2cc3C(=O)c4ccccc4C(=O)c3c3nonc23)c1 Show InChI InChI=1S/C21H11N3O5/c25-19-12-6-1-2-7-13(12)20(26)16-14(19)9-15(17-18(16)24-29-23-17)22-11-5-3-4-10(8-11)21(27)28/h1-9,22H,(H,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225840
(hsp90_131)Show SMILES Cc1ccccc1Nc1cc2C(=O)c3ccccc3C(=O)c2c2nonc12 Show InChI InChI=1S/C21H13N3O3/c1-11-6-2-5-9-15(11)22-16-10-14-17(19-18(16)23-27-24-19)21(26)13-8-4-3-7-12(13)20(14)25/h2-10,22H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225745
(hsp90_42)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2[nH]c1=O |(.22,-8.41,;.7,-6.94,;-.33,-5.8,;.14,-4.33,;-.89,-3.19,;1.65,-4.01,;2.68,-5.16,;2.2,-6.62,;3.23,-7.77,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;7.59,.24,;7.59,1.78,;8.92,2.55,;9.69,1.21,;8.15,3.88,;10.26,3.32,;10.26,4.86,;11.59,5.63,;12.93,4.86,;12.93,3.32,;14.26,2.55,;11.59,2.55,;11.59,1.01,;4.92,.24,;3.59,-.53,;2.13,-.06,;1.22,-1.3,;-.32,-1.3,)| Show InChI InChI=1S/C20H14Cl3N3O5S/c21-11-2-1-3-18(19(11)23)32(30,31)24-9-10-4-5-14-13(6-10)25-20(29)26(14)15-7-12(22)16(27)8-17(15)28/h1-8,24,27-28H,9H2,(H,25,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 10.8 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50379853
(CHEMBL2011854)Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1ccc2c(C)nc(N)nc2c1 Show InChI InChI=1S/C20H22N4O/c1-11-10-24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-12(2)22-19(21)23-15(14)7-13/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23) | 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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated pS6 phosphorylation in human A375 cells after 24 hrs by TRITC assay |
Bioorg Med Chem Lett 22: 2550-4 (2012)
Article DOI: 10.1016/j.bmcl.2012.01.137 BindingDB Entry DOI: 10.7270/Q2WQ04TB |
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-alpha/90-beta
(Homo sapiens (Human)) | BDBM50480379
(CHEMBL553939 | SNX-5422)Show SMILES CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1 |r,wU:26.29,wD:23.22,(1.33,-.46,;1.33,.77,;1.33,2,;.27,.15,;2.4,.15,;6.56,.62,;6.53,1.85,;5.48,2.5,;7.88,1.07,;9.21,1.85,;9.21,3.39,;10.67,3.86,;11.57,2.64,;10.67,1.39,;11.15,-.08,;10.22,-1.3,;10.82,-2.72,;12.34,-2.91,;12.93,-4.34,;14.16,-4.49,;12.19,-5.31,;13.28,-1.69,;14.81,-1.88,;15.74,-.65,;17.27,-.85,;18.2,.38,;17.6,1.8,;16.07,1.99,;15.14,.76,;18.52,3.03,;17.92,4.45,;16.7,4.6,;18.85,5.68,;18.37,6.82,;12.68,-.27,;11.15,5.32,;12.35,5.58,;10.32,6.24,;11.53,6.49,;7.88,4.18,;7.88,5.41,;6.53,3.39,)| Show InChI InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)/t13-,15-; | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM225749
(hsp90_46)Show SMILES Oc1cc(O)c(cc1Br)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(-8.7,-14.03,;-8.23,-12.57,;-9.26,-11.43,;-8.78,-9.96,;-9.81,-8.82,;-7.28,-9.64,;-6.24,-10.79,;-6.72,-12.25,;-5.69,-13.39,;-6.8,-8.18,;-5.33,-7.7,;-4,-8.47,;-2.67,-7.7,;-2.67,-6.16,;-1.33,-5.39,;-1.33,-3.85,;,-3.08,;.77,-4.41,;-.77,-1.75,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;2.67,1.54,;1.33,2.31,;,1.54,;;1.33,-.77,;-4,-5.39,;-5.33,-6.16,;-6.8,-5.68,;-7.7,-6.93,;-9.24,-6.93,)| Show InChI InChI=1S/C24H18BrN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| D3R
| n/a | n/a | 11.5 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R
| Assay Description FRET Assay 1 |
D3R 408: (2016)
BindingDB Entry DOI: 10.7270/Q2VX0FC0 |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human)) | BDBM50545490
(CHEMBL4644839)Show SMILES CCNC(=O)c1noc(c1-c1ccn(CC)n1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C20H24N4O4/c1-5-21-20(27)18-17(14-7-8-24(6-2)22-14)19(28-23-18)13-9-12(11(3)4)15(25)10-16(13)26/h7-11,25-26H,5-6H2,1-4H3,(H,21,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127165 BindingDB Entry DOI: 10.7270/Q2RF5ZMG |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha/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
Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of HSP90 (unknown origin) assessed as HER2 degradation by cell-based assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127165 BindingDB Entry DOI: 10.7270/Q2RF5ZMG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells |
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)) | 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
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells |
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 | |