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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-beta' and Ligand = 'BDBM50386043'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50386043
PNG
(CHEMBL2042883)
Show SMILES CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
Show InChI InChI=1S/C25H25ClN4O4S/c1-30(15-17-8-6-16(7-9-17)14-27-35(2,33)34)25(32)21-12-20-22(28-29-23(20)13-24(21)31)11-18-4-3-5-19(26)10-18/h3-10,12-13,27,31H,11,14-15H2,1-2H3,(H,28,29)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting


Bioorg Med Chem Lett 22: 4396-403 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.121
BindingDB Entry DOI: 10.7270/Q2T154QC
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50386043
PNG
(CHEMBL2042883)
Show SMILES CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
Show InChI InChI=1S/C25H25ClN4O4S/c1-30(15-17-8-6-16(7-9-17)14-27-35(2,33)34)25(32)21-12-20-22(28-29-23(20)13-24(21)31)11-18-4-3-5-19(26)10-18/h3-10,12-13,27,31H,11,14-15H2,1-2H3,(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human A2780 cells assessed as Hsp70 upregulation after 24 hrs by immunostaining method


Bioorg Med Chem Lett 22: 4396-403 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.121
BindingDB Entry DOI: 10.7270/Q2T154QC
More data for this
Ligand-Target Pair