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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = '3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3 beta-HSD2


J Med Chem 54: 6050-62 (2011)

More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)

More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)

More data for this
Ligand-Target Pair