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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Steroid 17-alpha-hydroxylase/17,20 lyase' and Ligand = 'BDBM50358201'   
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
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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US Patent
n/an/a 4n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...


US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of human CYP17A1


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Rattus norvegicus (Rat))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 m...


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1


J Med Chem 63: 6513-6522 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01849
BindingDB Entry DOI: 10.7270/Q2VQ366X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976 | US9611270, orteronel)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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PubMed
n/an/an/a 40n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity human CYP17A1


J Med Chem 63: 6513-6522 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01849
BindingDB Entry DOI: 10.7270/Q2VQ366X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)