Found 45 hits of Enzyme Inhibition Constant Data 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)) | BDBM50266103
((E)-3-(2-((2-amino-6-methylpyrimidin-4-yl)ethynyl)...)Show InChI InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,10-11H,8-9H2,1H3,(H2,18,20,21)/b19-11+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20751
(9-[3-(tert-butylamino)propyl]-8-[(2-iodo-5-methoxy...)Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1 Show InChI InChI=1S/C19H25IN6OS/c1-19(2,3)24-8-5-9-26-17-15(16(21)22-11-23-17)25-18(26)28-14-10-12(27-4)6-7-13(14)20/h6-7,10-11,24H,5,8-9H2,1-4H3,(H2,21,22,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
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
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50347503
(RADICICOL)Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8| Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1 | PDB
MMDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20799
(2-amino-6-halopurine analogue, 16 | 6-chloro-9-[(5...)Show InChI InChI=1S/C14H15ClN6O/c1-7-9(4-17-8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20732
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)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)c2OC |r,w:16.16,6.6,t:28| 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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1 | PDB
MMDB
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| MMDB
PDB
Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15372
(3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1[nH]nc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20783
(CHEMBL212133 | Pyridothiazole analogue, 27 | dieth...)Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C17H19BrN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22) | PDB
MMDB
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| CHEMBL
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20899
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-meth...)Show SMILES CCNC(=O)c1noc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25) | PDB
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| MMDB
PDB
Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20785
(CHEMBL212850 | Pyridothiazole analogue, 29 | dieth...)Show SMILES CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C17H19ClN7O3PS2/c1-3-27-29(26,28-4-2)6-5-25-15-12(14(19)21-9-22-15)24-16(25)31-17-23-11-8-20-7-10(18)13(11)30-17/h7-9H,3-6H2,1-2H3,(H2,19,21,22) | PDB
MMDB
Reactome pathway
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
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
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| PDB
Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20739
(4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2...)Show SMILES Oc1cc(O)c(cc1Cl)-c1noc2ccc(NCCN3CCOCC3)cc12 Show InChI InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2 | PDB
MMDB
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| PDB
Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20771
(Benzothiazole analogue, 24 | CHEMBL377371 | diethy...)Show SMILES CCOP(=O)(CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12)OCC Show InChI InChI=1S/C18H20ClN6O3PS2/c1-3-27-29(26,28-4-2)9-8-25-16-13(15(20)21-10-22-16)24-17(25)31-18-23-12-7-5-6-11(19)14(12)30-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,20,21,22) | PDB
MMDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(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
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Her2 in human SKBR3 cells |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | 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
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| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 in human SKBR3 cells |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50265817
(CHEMBL526127 | Pochonin D)Show SMILES C[C@@H]1C\C=C\CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:8.8,t:3| Show InChI InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6?/t11-/m1/s1 | PDB
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| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50378021
(POCHONIN A)Show SMILES C[C@H]1C[C@H]2O[C@@H]2CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10| Show InChI InChI=1S/C18H19ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2,4,8-9,14-15,21-22H,3,5-7H2,1H3/t9-,14+,15+/m0/s1 | PDB
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PC cid
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50180301
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12 Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM32019
((11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[...)Show InChI InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1 | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20753
(9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(2-iodo-...)Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1 Show InChI InChI=1S/C19H25IN6OS/c1-19(2,3)10-22-7-8-26-17-15(16(21)23-11-24-17)25-18(26)28-14-9-12(27-4)5-6-13(14)20/h5-6,9,11,22H,7-8,10H2,1-4H3,(H2,21,23,24) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20779
(8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-...)Show SMILES Nc1ncnc2n(CCNC3CC3)c(Sc3nc4cccc(Cl)c4s3)nc12 Show InChI InChI=1S/C17H16ClN7S2/c18-10-2-1-3-11-13(10)26-17(23-11)27-16-24-12-14(19)21-8-22-15(12)25(16)7-6-20-9-4-5-9/h1-3,8-9,20H,4-7H2,(H2,19,21,22) | PDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20778
(8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-{2-...)Show SMILES CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc12 Show InChI InChI=1S/C19H22ClN7S2/c1-19(2,3)9-22-7-8-27-16-13(15(21)23-10-24-16)26-17(27)29-18-25-12-6-4-5-11(20)14(12)28-18/h4-6,10,22H,7-9H2,1-3H3,(H2,21,23,24) | PDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20758
(9-butyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfany...)Show InChI InChI=1S/C16H15ClN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,2-3,7H2,1H3,(H2,18,19,20) | PDB
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| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15393
(3-(5-chloro-2,4-dihydroxyphenyl)-N-(4-acetylphenyl...)Show SMILES CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26) | PDB
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| n/a | n/a | 258 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20745
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21) | PDB
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| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 assessed as Her2 degradation by cell based assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50165272
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21) | PDB
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| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15399
(3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylph...)Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27) | PDB
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| n/a | n/a | 461 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20882
(4-[4-(4-benzylpiperazin-1-yl)-1H-pyrazol-3-yl]-6-c...)Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1N1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C20H21ClN4O2/c21-16-10-15(18(26)11-19(16)27)20-17(12-22-23-20)25-8-6-24(7-9-25)13-14-4-2-1-3-5-14/h1-5,10-12,26-27H,6-9,13H2,(H,22,23) | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15408
(2,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1...)Show SMILES Oc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1-c1c(O)ccc2ccccc12 |(-4.43,.59,;-4.43,2.13,;-5.77,2.9,;-5.77,4.45,;-4.43,5.22,;-4.43,6.76,;-3.1,7.53,;-3.87,8.86,;-2.33,6.19,;-1.77,8.3,;-.43,7.53,;.9,8.3,;2.23,7.53,;.9,9.84,;-.43,10.61,;-1.77,9.84,;-3.1,10.61,;-3.1,4.45,;-3.1,2.9,;-1.77,2.13,;-1.77,.59,;-3.1,-.18,;-.43,-.18,;.9,.59,;.9,2.13,;2.23,2.91,;2.23,4.45,;.9,5.22,;-.43,4.45,;-.43,2.91,)| Show InChI InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H | PDB
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50182712
(4-(4-(4-(4-(methylsulfonyl)benzyl)piperazin-1-yl)-...)Show SMILES CS(=O)(=O)c1ccc(CN2CCN(CC2)c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24) | PDB
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| n/a | n/a | 740 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15374
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12 Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22) | PDB
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| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ATP-dependent molecular chaperone HSP82
(Saccharomyces cerevisiae) | BDBM15362
(4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1...)Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc3OCCOc3c2)c(O)cc1O Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22) | PDB
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| n/a | n/a | 8.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to yeast Hsp90 ATPase activity |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM32028
((4Z)-3-hydroxy-4-[4-(2-methyl-1,3-thiazol-4-yl)-5-...)Show InChI InChI=1S/C14H9F3N2O3S/c1-6-18-9(5-23-6)11-12(19-22-13(11)14(15,16)17)8-3-2-7(20)4-10(8)21/h2-5,20-21H,1H3 | PDB
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| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50266102
((E)-2-(2-hydroxy-3-methoxystyryl)-3-(4-methoxyphen...)Show SMILES COc1ccc(cc1)N1C(O)c2ccccc2N=C1\C=C\c1cccc(OC)c1O |c:19| Show InChI InChI=1S/C24H22N2O4/c1-29-18-13-11-17(12-14-18)26-22(25-20-8-4-3-7-19(20)24(26)28)15-10-16-6-5-9-21(30-2)23(16)27/h3-15,24,27-28H,1-2H3/b15-10+ | PDB
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| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 ATPase activity in human MCF7 cells |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50165272
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21) | PDB
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| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50180301
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12 Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26) | PDB
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| n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 by fluorescence polarization assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB
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| MMDB
PDB
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PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB
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| MMDB
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PubMed
| n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
ATP-dependent molecular chaperone HSP82
(Saccharomyces cerevisiae) | BDBM20732
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)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)c2OC |r,w:16.16,6.6,t:28| 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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1 | PDB
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| n/a | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal ATP/ADP-binding domain of yeast Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
ATP-dependent molecular chaperone HSP82
(Saccharomyces cerevisiae) | BDBM50347503
(RADICICOL)Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8| Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1 | PDB
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| n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to N-terminal ATP/ADP-binding domain of yeast Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50161650
(4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYP...)Show SMILES CCc1cc(-c2n[nH]c(C(O)=O)c2-c2ccc3OCOc3c2)c(O)cc1O Show InChI InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25) | PDB
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| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 by surface plasmon resonance assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50233854
(CHEMBL267159 | Carbamic acid (4E,10E)-(8S,9S,12S,1...)Show SMILES CO[C@H]1CC\C=C\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)c2 |r,c:27,t:5| Show InChI InChI=1S/C27H40N2O7/c1-16-10-19-13-20(15-21(30)14-19)29-24(31)9-7-6-8-22(34-4)26(36-27(28)33)18(3)12-17(2)25(32)23(11-16)35-5/h7,9,12-17,22-23,25-26,30,32H,6,8,10-11H2,1-5H3,(H2,28,33)(H,29,31)/b9-7+,18-12+/t16-,17+,22+,23+,25-,26+/m1/s1 | PDB
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| n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90 in human SKBR3 cells |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM15374
(9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amin...)Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc12 Show InChI InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22) | PDB
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| DrugBank
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PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50161651
(4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHEN...)Show InChI InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18) | PDB
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| MMDB
PDB
Article
PubMed
| n/a | n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 by surface plasmon resonance assay |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | 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
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| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087
BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this
Ligand-Target Pair | |
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