Found 6 hits Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Heat shock protein HSP 90-beta
(196/213 = 92%)†
(Homo sapiens (Human)) | BDBM227589
(Radicicol)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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/b4-2+,5-3-/t9-,14-,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| PC cid
PC sid
PDB
UniChem
| PDB
PubMed
| n/a | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a |
University of Salerno
Curated by ChEMBL
| Assay Description
Binding affinity to human Hsp90 by surface plasmon resonance analysis |
Eur J Med Chem 65: 464-76 (2013)
BindingDB Entry DOI: 10.7270/Q2P2721F |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat-shock protein 90 (Hsp90)
(228/228 = 100%)†
(Homo sapiens (Human)) | BDBM227589
(Radicicol)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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/b4-2+,5-3-/t9-,14-,15-/m1/s1 | PDB
GoogleScholar
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 46.3 | n/a | n/a | n/a | 7.5 | 15 |
University of Texas Southwestern Medical Center
| Assay Description
The PDK2 or Hsp90 N-terminal domain protein was dialyzed against 1 liter of thedialysis buffer containing 50 mM Tris-Cl, pH 7.5, 50 mM KCl, 1 mM MgCl... |
J Biol Chem 289: 4432-43 (2014)
Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)†
(Homo sapiens (Human)) | BDBM227589
(Radicicol)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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/b4-2+,5-3-/t9-,14-,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| PC cid
PC sid
PDB
UniChem
| PDB
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Inhibition of HSP90 (unknown origin) |
J Nat Prod 77: 618-24 (2014)
BindingDB Entry DOI: 10.7270/Q2ZS30H3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat Shock Protein 90 (Hsp90)
(196/213 = 92%)†
(Homo sapiens (Human)) | BDBM227589
(Radicicol)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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/b4-2+,5-3-/t9-,14-,15-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
antibodypedia
antibodypedia
GoogleScholar
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | <200 | n/a | n/a | n/a | n/a | n/a | n/a |
RiboTargets Ltd
Curated by ChEMBL
| Assay Description
Inhibition of ATP-ase activity in human colon tumor cell line (HCT116) |
Bioorg Med Chem Lett 14: 325-8 (2003)
Article DOI: 10.1016/j.bmcl.2003.11.011
BindingDB Entry DOI: 10.7270/Q2P55MX0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)†
(Homo sapiens (Human)) | BDBM15361
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vernalis (R&D) Ltd
| Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90... |
J Med Chem 48: 4212-5 (2005)
Article DOI: 10.1021/jm050355z
BindingDB Entry DOI: 10.7270/Q2WQ0216 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)†
(Homo sapiens (Human)) | BDBM15361
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Vernalis (R&D) Ltd
| Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90... |
Bioorg Med Chem Lett 15: 5187-91 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.092
BindingDB Entry DOI: 10.7270/Q2HH6H9Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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