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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)' and Ligand = 'BDBM50427622'   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0900n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/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