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BDBM50427631 CHEMBL2323510

SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(O)=O)c(C)c2c1

InChI Key: InChIKey=GODRXEWLLCLCKB-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50427631   
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))
BDBM50427631
PNG
(CHEMBL2323510)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50427631
PNG
(CHEMBL2323510)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CC(C)C(O)=O)c(C)c2c1
Show InChI InChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.23E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair