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BDBM50429331 CHEMBL2334933

SMILES: CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1

InChI Key: InChIKey=NABYNTJSTAGTSK-XNTDXEJSSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50429331   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 2.69E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.66E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.57E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair