Found 4 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM50347495' 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-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 60 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50347495
(CHEMBL1801578 | hsp90_39)Show SMILES Oc1cc(O)c(cc1Cl)-n1c2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2[nH]c1=O |(43.41,-31.6,;42.94,-33.07,;41.43,-33.41,;40.97,-34.87,;39.47,-35.21,;42,-36,;43.51,-35.68,;43.98,-34.21,;45.48,-33.88,;41.54,-37.46,;40.07,-37.95,;38.74,-37.18,;37.41,-37.96,;37.41,-39.5,;36.07,-40.27,;34.74,-39.5,;34.74,-37.96,;35.13,-36.46,;36.22,-38,;33.41,-37.19,;32.08,-37.96,;30.75,-37.19,;30.75,-35.64,;32.08,-34.87,;32.09,-33.35,;33.41,-32.58,;34.74,-33.36,;34.74,-34.89,;33.41,-35.65,;38.74,-40.27,;40.08,-39.49,;41.55,-39.96,;42.45,-38.71,;43.99,-38.7,)| Show InChI InChI=1S/C24H18ClN3O5S/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
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 190 | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay |
Bioorg Med Chem Lett 20: 7503-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.010
BindingDB Entry DOI: 10.7270/Q2JS9QSX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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