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BDBM50385719 CHEMBL2043307

SMILES: COc1ccc(Nc2ccccc2C(O)=O)c(c1)[N+]([O-])=O

InChI Key: InChIKey=CTYSRBRZYWDOJY-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50385719   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50385719
PNG
(CHEMBL2043307)
Show SMILES COc1ccc(Nc2ccccc2C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-12(13(8-9)16(19)20)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50385719
PNG
(CHEMBL2043307)
Show SMILES COc1ccc(Nc2ccccc2C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-12(13(8-9)16(19)20)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 920n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair