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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C3' and Ligand = 'BDBM50024764'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50024764
PNG
(CHEMBL3337721)
Show SMILES OC(=O)\C=C\c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
Show InChI InChI=1S/C25H22O6/c26-21-8-4-7-20(15-21)17-30-23-16-19(10-13-24(27)28)9-12-22(23)31-25(29)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16,26H,11,14,17H2,(H,27,28)/b13-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay


Bioorg Med Chem 22: 5220-33 (2014)


Article DOI: 10.1016/j.bmc.2014.08.007
BindingDB Entry DOI: 10.7270/Q28P623F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50024764
PNG
(CHEMBL3337721)
Show SMILES OC(=O)\C=C\c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
Show InChI InChI=1S/C25H22O6/c26-21-8-4-7-20(15-21)17-30-23-16-19(10-13-24(27)28)9-12-22(23)31-25(29)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16,26H,11,14,17H2,(H,27,28)/b13-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3-mediated androsterone metabolism in human A549 cells assessed as 5alpha-androstane-3alpha, 17beta-diol after 24 hrs by LC/MS ana...


Bioorg Med Chem 22: 5220-33 (2014)


Article DOI: 10.1016/j.bmc.2014.08.007
BindingDB Entry DOI: 10.7270/Q28P623F
More data for this
Ligand-Target Pair