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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 602.7
BDBM50528381

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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 type 3


(Homo sapiens (Human))
BDBM50528381
PNG
(CHEMBL4468509)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C32H37F3N2O4S/c1-19-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)20(2)17-36(19)30(39)22-9-10-23-21(16-22)8-11-25-24(23)14-15-31(3)26(25)12-13-29(31)38/h4-7,9-10,16,19-20,24-26H,8,11-15,17-18H2,1-3H3/t19?,20?,24-,25-,26+,31+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androste...


J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Rattus norvegicus)
BDBM50528381
PNG
(CHEMBL4468509)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)N1CC(C)N(CC1C)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C32H37F3N2O4S/c1-19-18-37(42(40,41)28-7-5-4-6-27(28)32(33,34)35)20(2)17-36(19)30(39)22-9-10-23-21(16-22)8-11-25-24(23)14-15-31(3)26(25)12-13-29(31)38/h4-7,9-10,16,19-20,24-26H,8,11-15,17-18H2,1-3H3/t19?,20?,24-,25-,26+,31+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



CHU de Queb£c-Research Center

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androst...


J Med Chem 62: 7070-7088 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00624
BindingDB Entry DOI: 10.7270/Q2B56P6P
More data for this
Ligand-Target Pair