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Compile Data Set for Download or QSAR

Found 162 hits with Last Name = 'boruwa' and Initial = 'j'   
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


(Bos taurus (Bovine))		BDBM330390
PNG
(US9725436, Entry 9)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24ClN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
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n/an/a 0.0170n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203332
PNG
(CHEMBL3913908)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H30Cl2N4O5S/c1-2-38(33,34)32-13-11-31(12-14-32)21-4-6-22(7-5-21)35-16-23-17-36-26(37-23,18-30-10-9-29-19-30)24-8-3-20(27)15-25(24)28/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,26-/m1/s1
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n/an/a 0.730n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274165
PNG
(CHEMBL4126996)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274157
PNG
(CHEMBL4127656)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C26H28FN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
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n/an/a 1n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274156
PNG
(CHEMBL4128368)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C(F)(F)F)cc(c1)-c1ccncc1
Show InChI InChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+
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n/an/a 2n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203339
PNG
(CHEMBL3922888)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)O1 |r|
Show InChI InChI=1S/C27H30Cl2N4O5S/c28-20-1-8-25(26(29)15-20)27(18-31-10-9-30-19-31)37-17-23(38-27)16-36-22-4-2-21(3-5-22)32-11-13-33(14-12-32)39(34,35)24-6-7-24/h1-5,8-10,15,19,23-24H,6-7,11-14,16-18H2/t23-,27-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274164
PNG
(CHEMBL4129721)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H24FN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h2-11,16-18H,12-15H2,1H3/b3-2+
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n/an/a 4.60n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330389
PNG
(US9725436, Entry 8)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274162
PNG
(CHEMBL4127399)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H24ClN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h2-11,16-18H,12-15H2,1H3/b3-2+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330391
PNG
(US9725436, Entry 10)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1 |t:20|
Show InChI InChI=1S/C26H25ClN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274146
PNG
(CHEMBL4126284)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H26FN3O2S/c1-2-32(30,31)29-15-13-28(14-16-29)25-7-5-20(6-8-25)3-4-21-17-23(19-24(26)18-21)22-9-11-27-12-10-22/h3-12,17-19H,2,13-16H2,1H3/b4-3+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330389
PNG
(US9725436, Entry 8)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274155
PNG
(CHEMBL4127131)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
Show InChI InChI=1S/C23H23F3N4O2S/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)33(31,32)23(25)26/h1-8,13-15,17,23H,9-12,16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330384
PNG
(US9725436, Entry 4)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24ClN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330383
PNG
(US9725436, Entry 3)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274147
PNG
(CHEMBL4129859)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H22ClF2N3O2S/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)33(31,32)24(26)27/h1-10,15-17,24H,11-14H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330386
PNG
(US9725436, Entry 6)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1 |t:20|
Show InChI InChI=1S/C26H25FN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cholesterol side-chain cleavage enzyme, mitochondrial


(Bos taurus (Bovine))		BDBM330393
PNG
(US9725436, Entry 12)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
Show InChI InChI=1S/C25H29FN4O2S/c1-20(2)33(31,32)30-13-11-29(12-14-30)25-7-5-21(6-8-25)3-4-22-15-23(17-24(26)16-22)18-28-10-9-27-19-28/h3-10,15-17,19-20H,11-14,18H2,1-2H3/b4-3+
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CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp11 assay protocol: AD293 cells that stably over-express recombinant CYP-11 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330388
PNG
(US9725436, Entry 7)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H26ClN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330391
PNG
(US9725436, Entry 10)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1 |t:20|
Show InChI InChI=1S/C26H25ClN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274166
PNG
(CHEMBL4126956)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H22F3N3O2S/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)33(31,32)24(26)27/h1-10,15-17,24H,11-14H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330388
PNG
(US9725436, Entry 7)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H26ClN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330386
PNG
(US9725436, Entry 6)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1 |t:20|
Show InChI InChI=1S/C26H25FN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330384
PNG
(US9725436, Entry 4)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24ClN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330383
PNG
(US9725436, Entry 3)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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n/an/a 5n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274163
PNG
(CHEMBL4128495)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)cc(c1)-c1ccncc1
Show InChI InChI=1S/C25H23ClN4O2S/c26-24-18-21(17-23(19-24)22-7-10-28-11-8-22)2-1-20-3-5-25(6-4-20)29-12-14-30(15-13-29)33(31,32)16-9-27/h1-8,10-11,17-19H,12-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274149
PNG
(CHEMBL4127240)
Show SMILES Clc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2c[nH]cn2)c1
Show InChI InChI=1S/C25H25ClN6O2S/c26-23-14-21(13-22(15-23)17-30-8-7-27-19-30)2-1-20-3-5-24(6-4-20)31-9-11-32(12-10-31)35(33,34)25-16-28-18-29-25/h1-8,13-16,18-19H,9-12,17H2,(H,28,29)/b2-1+
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n/an/a 6.20n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203337
PNG
(CHEMBL3980889)
Show SMILES CS(=O)(=O)CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)19-41(35,36)32-12-10-31(11-13-32)21-3-5-22(6-4-21)37-15-23-16-38-26(39-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17,19H2,1H3/t23-,26-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50203335
PNG
(CHEMBL3891718)
Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C28H30Cl2N6O5S/c1-33-10-9-32-27(33)42(37,38)36-14-12-35(13-15-36)22-3-5-23(6-4-22)39-17-24-18-40-28(41-24,19-34-11-8-31-20-34)25-7-2-21(29)16-26(25)30/h2-11,16,20,24H,12-15,17-19H2,1H3/t24-,28-/m1/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203333
PNG
(CHEMBL3968178)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C25H26Cl2F2N4O5S/c26-18-1-6-22(23(27)13-18)25(16-31-8-7-30-17-31)37-15-21(38-25)14-36-20-4-2-19(3-5-20)32-9-11-33(12-10-32)39(34,35)24(28)29/h1-8,13,17,21,24H,9-12,14-16H2/t21-,25-/m1/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203342
PNG
(CHEMBL3952032)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)O1 |r|
Show InChI InChI=1S/C26H27Cl2N5O5S/c27-20-1-6-24(25(28)15-20)26(18-31-9-8-30-19-31)37-17-23(38-26)16-36-22-4-2-21(3-5-22)32-10-12-33(13-11-32)39(34,35)14-7-29/h1-6,8-9,15,19,23H,10-14,16-18H2/t23-,26-/m1/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203341
PNG
(CHEMBL3960724)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2cccs2)O1 |r|
Show InChI InChI=1S/C28H28Cl2N4O5S2/c29-21-3-8-25(26(30)16-21)28(19-32-10-9-31-20-32)38-18-24(39-28)17-37-23-6-4-22(5-7-23)33-11-13-34(14-12-33)41(35,36)27-2-1-15-40-27/h1-10,15-16,20,24H,11-14,17-19H2/t24-,28-/m1/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203334
PNG
(CHEMBL3931836)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CCOCC2)O1 |r|
Show InChI InChI=1S/C29H34Cl2N4O6S/c30-22-1-6-27(28(31)17-22)29(20-33-10-9-32-21-33)40-19-25(41-29)18-39-24-4-2-23(3-5-24)34-11-13-35(14-12-34)42(36,37)26-7-15-38-16-8-26/h1-6,9-10,17,21,25-26H,7-8,11-16,18-20H2/t25-,29-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203336
PNG
(CHEMBL3894912)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H32Cl2N4O5S/c1-20(2)39(34,35)33-13-11-32(12-14-33)22-4-6-23(7-5-22)36-16-24-17-37-27(38-24,18-31-10-9-30-19-31)25-8-3-21(28)15-26(25)29/h3-10,15,19-20,24H,11-14,16-18H2,1-2H3/t24-,27-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203338
PNG
(CHEMBL3983734)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C25H28Cl2N4O5S/c1-37(32,33)31-12-10-30(11-13-31)20-3-5-21(6-4-20)34-15-22-16-35-25(36-22,17-29-9-8-28-18-29)23-7-2-19(26)14-24(23)27/h2-9,14,18,22H,10-13,15-17H2,1H3/t22-,25-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203335
PNG
(CHEMBL3891718)
Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C28H30Cl2N6O5S/c1-33-10-9-32-27(33)42(37,38)36-14-12-35(13-15-36)22-3-5-23(6-4-22)39-17-24-18-40-28(41-24,19-34-11-8-31-20-34)25-7-2-21(29)16-26(25)30/h2-11,16,20,24H,12-15,17-19H2,1H3/t24-,28-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330390
PNG
(US9725436, Entry 9)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24ClN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
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n/an/a 17n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))		BDBM50203335
PNG
(CHEMBL3891718)
Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C28H30Cl2N6O5S/c1-33-10-9-32-27(33)42(37,38)36-14-12-35(13-15-36)22-3-5-23(6-4-22)39-17-24-18-40-28(41-24,19-34-11-8-31-20-34)25-7-2-21(29)16-26(25)30/h2-11,16,20,24H,12-15,17-19H2,1H3/t24-,28-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP11B1 (unknown origin) overexpressed in human AD293 cells assessed as reduction in cortisol formation preincubated for 60...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274160
PNG
(CHEMBL4128621)
Show SMILES Clc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2cccnc2)c1
Show InChI InChI=1S/C27H26ClN5O2S/c28-25-17-23(16-24(18-25)20-31-11-10-30-21-31)4-3-22-5-7-26(8-6-22)32-12-14-33(15-13-32)36(34,35)27-2-1-9-29-19-27/h1-11,16-19,21H,12-15,20H2/b4-3+
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n/an/a 17n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cholesterol side-chain cleavage enzyme, mitochondrial


(Bos taurus (Bovine))		BDBM330396
PNG
(US9725436, Entry 15)
Show SMILES Fc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCCO2)c1 |t:29|
Show InChI InChI=1S/C26H28FN5O/c27-24-17-22(16-23(18-24)19-30-10-9-28-20-30)3-2-21-4-6-25(7-5-21)31-11-13-32(14-12-31)26-29-8-1-15-33-26/h2-7,9-10,16-18,20H,1,8,11-15,19H2/b3-2+
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n/an/a 17n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp11 assay protocol: AD293 cells that stably over-express recombinant CYP-11 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Bos taurus (Bovine))		BDBM330385
PNG
(US9725436, Entry 5)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24FN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
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n/an/a 18n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp17 assay protocol: AD293 cells that stably over-express recombinant CYP-17 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM330385
PNG
(US9725436, Entry 5)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24FN5/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)24(26)27/h1-10,15-17H,11-14H2,(H3,26,27)/b2-1+
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n/an/a 18n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50203331
PNG
(CHEMBL3964421)
Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C27H32Cl2N4O6S/c1-36-14-15-40(34,35)33-12-10-32(11-13-33)22-3-5-23(6-4-22)37-17-24-18-38-27(39-24,19-31-9-8-30-20-31)25-7-2-21(28)16-26(25)29/h2-9,16,20,24H,10-15,17-19H2,1H3/t24-,27-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50203337
PNG
(CHEMBL3980889)
Show SMILES CS(=O)(=O)CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)19-41(35,36)32-12-10-31(11-13-32)21-3-5-22(6-4-21)37-15-23-16-38-26(39-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17,19H2,1H3/t23-,26-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274150
PNG
(CHEMBL4127385)
Show SMILES Clc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)c1
Show InChI InChI=1S/C25H27ClN4O2S/c26-23-16-21(15-22(17-23)18-28-10-9-27-19-28)2-1-20-3-5-24(6-4-20)29-11-13-30(14-12-29)33(31,32)25-7-8-25/h1-6,9-10,15-17,19,25H,7-8,11-14,18H2/b2-1+
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n/an/a 21n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cholesterol side-chain cleavage enzyme, mitochondrial


(Bos taurus (Bovine))		BDBM330382
PNG
(US9725436, Entry 2)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(Cn3ccnc3)c2)cc1
Show InChI InChI=1S/C23H25ClN4O2S/c1-31(29,30)28-12-10-27(11-13-28)23-6-4-19(5-7-23)2-3-20-14-21(16-22(24)15-20)17-26-9-8-25-18-26/h2-9,14-16,18H,10-13,17H2,1H3/b3-2+
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n/an/a 24n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent


Assay Description
Cyp11 assay protocol: AD293 cells that stably over-express recombinant CYP-11 were seeded in 96 well plates coated with poly D-lysine (15,000 cell pe...

US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase


(Homo sapiens (Human))		BDBM50274158
PNG
(CHEMBL4128449)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(Cn3ccnc3)c2)cc1
Show InChI InChI=1S/C24H27ClN4O2S/c1-2-32(30,31)29-13-11-28(12-14-29)24-7-5-20(6-8-24)3-4-21-15-22(17-23(25)16-21)18-27-10-9-26-19-27/h3-10,15-17,19H,2,11-14,18H2,1H3/b4-3+
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n/an/a 24n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...

Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50203333
PNG
(CHEMBL3968178)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C25H26Cl2F2N4O5S/c26-18-1-6-22(23(27)13-18)25(16-31-8-7-30-17-31)37-15-21(38-25)14-36-20-4-2-19(3-5-20)32-9-11-33(12-10-32)39(34,35)24(28)29/h1-8,13,17,21,24H,9-12,14-16H2/t21-,25-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Steroid 21-hydroxylase


(Homo sapiens (Human))		BDBM50203339
PNG
(CHEMBL3922888)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)O1 |r|
Show InChI InChI=1S/C27H30Cl2N4O5S/c28-20-1-8-25(26(29)15-20)27(18-31-10-9-30-19-31)37-17-23(38-27)16-36-22-4-2-21(3-5-22)32-11-13-33(14-12-32)39(34,35)24-6-7-24/h1-5,8-10,15,19,23-24H,6-7,11-14,16-18H2/t23-,27-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))		BDBM50203333
PNG
(CHEMBL3968178)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C25H26Cl2F2N4O5S/c26-18-1-6-22(23(27)13-18)25(16-31-8-7-30-17-31)37-15-21(38-25)14-36-20-4-2-19(3-5-20)32-9-11-33(12-10-32)39(34,35)24(28)29/h1-8,13,17,21,24H,9-12,14-16H2/t21-,25-/m1/s1
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP11B1 (unknown origin) overexpressed in human AD293 cells assessed as reduction in cortisol formation preincubated for 60...

Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
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