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BDBM50427664 CHEMBL2323473

SMILES: COc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2cc(OC)ccc12

InChI Key: InChIKey=VRBHWYPDTWECKF-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 = 50427664   
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))
BDBM50427664
PNG
(CHEMBL2323473)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2cc(OC)ccc12
Show InChI InChI=1S/C20H19NO5/c1-12-16(11-19(22)23)17-10-15(26-3)8-9-18(17)21(12)20(24)13-4-6-14(25-2)7-5-13/h4-10H,11H2,1-3H3,(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/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))
BDBM50427664
PNG
(CHEMBL2323473)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(CC(O)=O)c2cc(OC)ccc12
Show InChI InChI=1S/C20H19NO5/c1-12-16(11-19(22)23)17-10-15(26-3)8-9-18(17)21(12)20(24)13-4-6-14(25-2)7-5-13/h4-10H,11H2,1-3H3,(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.51E+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