new BindingDB logo
myBDB logout

BDBM50427667 CHEMBL2323523

SMILES: COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c3CCC(Cc3c2c1)C(O)=O

InChI Key: InChIKey=PVNXVJLHOMEPSO-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 = 50427667   
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))
BDBM50427667
PNG
(CHEMBL2323523)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H18F3NO4/c1-30-15-6-8-19-17(11-15)16-10-13(21(28)29)5-7-18(16)26(19)20(27)12-3-2-4-14(9-12)22(23,24)25/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427667
PNG
(CHEMBL2323523)
Show SMILES COc1ccc2n(C(=O)c3cccc(c3)C(F)(F)F)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C22H18F3NO4/c1-30-15-6-8-19-17(11-15)16-10-13(21(28)29)5-7-18(16)26(19)20(27)12-3-2-4-14(9-12)22(23,24)25/h2-4,6,8-9,11,13H,5,7,10H2,1H3,(H,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 279n/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