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Compile Data Set for Download or QSAR

Found 1070 hits of ic50 data for polymerid = 1039   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 17A1


(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|
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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
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM314731
PNG
(US9611270, Example 21)
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n/an/a 1n/an/an/an/an/an/a



University of North Carolina at Chapel Hill





J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/an/an/a



Uppsala University





J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144614
PNG
(US8969586, 1 | US9598436, 1)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3
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n/an/a 1.10n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140958
PNG
(US8916553, 198)
Show SMILES Cc1cc(NS(C)(=O)=O)ccc1-c1cnccc1OCC(F)(F)F
Show InChI InChI=1S/C15H15F3N2O3S/c1-10-7-11(20-24(2,21)22)3-4-12(10)13-8-19-6-5-14(13)23-9-15(16,17)18/h3-8,20H,9H2,1-2H3
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n/an/a 1.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052668
PNG
(Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-et...)
Show SMILES C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 |TLB:12:7:14:13.11.10,12:11:14:6.7.8,THB:10:11:6:14.9.8,10:9:6:13.11.12|
Show InChI InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1 |c:20|
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM158474
PNG
(US9029399, 46A | US9339501, 46A)
Show SMILES Clc1cc(cc(Cl)n1)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C16H14Cl2N4O/c17-14-7-11(8-15(18)20-14)21-5-6-22(16(21)23)13-9-19-4-3-12(13)10-1-2-10/h3-4,7-10H,1-2,5-6H2
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n/an/a 1.90n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9029399 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM158474
PNG
(US9029399, 46A | US9339501, 46A)
Show SMILES Clc1cc(cc(Cl)n1)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C16H14Cl2N4O/c17-14-7-11(8-15(18)20-14)21-5-6-22(16(21)23)13-9-19-4-3-12(13)10-1-2-10/h3-4,7-10H,1-2,5-6H2
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n/an/a 1.90n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9339501 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156232
PNG
(CHEMBL3782020)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1ccccn1
Show InChI InChI=1S/C18H14N4/c1-13-8-10-19-11-15(13)14-5-4-6-17-16(14)12-21-22(17)18-7-2-3-9-20-18/h2-12H,1H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140963
PNG
(US8916553, 225)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C1CC1
Show InChI InChI=1S/C16H18N2O3S/c1-21-16-9-12(18-22(2,19)20)5-6-14(16)15-10-17-8-7-13(15)11-3-4-11/h5-11,18H,3-4H2,1-2H3
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n/an/a 2.10n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1 |c:21,t:8|
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132182
PNG
(USRE45173, 121A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C16H15N5O/c1-11-4-5-17-10-15(11)21-7-6-20(16(21)22)13-3-2-12-9-18-19-14(12)8-13/h2-5,8-10H,6-7H2,1H3,(H,18,19)
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n/an/a 2.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031669
PNG
((3R,5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-2,3...)
Show SMILES C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1 |c:21|
Show InChI InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140959
PNG
(US8916553, 217)
Show SMILES COc1cc(NS(C)(=O)=O)ccc1-c1cnccc1C
Show InChI InChI=1S/C14H16N2O3S/c1-10-6-7-15-9-13(10)12-5-4-11(8-14(12)19-2)16-20(3,17)18/h4-9,16H,1-3H3
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n/an/a 2.5n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031677
PNG
((S)-13-Methyl-17-pyridin-3-yl-7,8,9,11,12,13,14,15...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC=C2c1cccnc1 |c:20|
Show InChI InChI=1S/C23H25NO/c1-23-11-10-19-18-7-5-17(25)13-15(18)4-6-20(19)22(23)9-8-21(23)16-3-2-12-24-14-16/h2-3,5,7-8,12-14,19-20,22,25H,4,6,9-11H2,1H3/t19?,20?,22?,23-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM158445
PNG
(US9029399, 19A | US9339501, 19A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C20H19N3O2/c1-13-12-25-19-5-4-15(10-17(13)19)22-8-9-23(20(22)24)18-11-21-7-6-16(18)14-2-3-14/h4-7,10-12,14H,2-3,8-9H2,1H3
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n/an/a 2.70n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9339501 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052669
PNG
(Adamantane-1-carboxylic acid 1-methyl-1-pyridin-4-...)
Show SMILES CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 |TLB:9:10:14:7.8.13,13:8:15:14.12.11,13:12:15:7.8.9,THB:9:8:14:15.10.11|
Show InChI InChI=1S/C19H25NO2/c1-18(2,16-3-5-20-6-4-16)22-17(21)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM158445
PNG
(US9029399, 19A | US9339501, 19A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C1CC1
Show InChI InChI=1S/C20H19N3O2/c1-13-12-25-19-5-4-15(10-17(13)19)22-8-9-23(20(22)24)18-11-21-7-6-16(18)14-2-3-14/h4-7,10-12,14H,2-3,8-9H2,1H3
PDB

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n/an/a 2.70n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistr...


US Patent US9029399 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140936
PNG
(US8916553, 147)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(OC)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C23H20N2O4S/c1-28-18-8-10-19(11-9-18)30(26,27)25-17-7-12-21(23(13-17)29-2)22-15-24-14-16-5-3-4-6-20(16)22/h3-15,25H,1-2H3
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n/an/a 2.70n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132216
PNG
(USRE45173, 155A | USRE45173, 192A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc(s1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3OS/c1-9-4-5-18-8-10(9)19-6-7-20(13(19)21)12-3-2-11(22-12)14(15,16)17/h2-5,8H,6-7H2,1H3
PDB

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n/an/a 2.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132216
PNG
(USRE45173, 155A | USRE45173, 192A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc(s1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3OS/c1-9-4-5-18-8-10(9)19-6-7-20(13(19)21)12-3-2-11(22-12)14(15,16)17/h2-5,8H,6-7H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1 |c:21,t:8|
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140934
PNG
(US8916553, 143)
Show SMILES COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12
Show InChI InChI=1S/C22H18N2O3S/c1-27-22-13-17(24-28(25,26)18-8-3-2-4-9-18)11-12-20(22)21-15-23-14-16-7-5-6-10-19(16)21/h2-15,24H,1H3
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n/an/a 2.90n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031665
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,6,7,8,9...)
Show SMILES C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1 |c:22,t:9|
Show InChI InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-20-8-7-19(15-4-3-11-25-14-15)24(20,2)13-21(27)22(18)23/h3-4,7,11-12,14,18,20,22H,5-6,8-10,13H2,1-2H3/t18?,20?,22?,23-,24+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM25458
PNG
((1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3...)
Show SMILES [H][C@@]12CC=C(c3cccnc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:3,23|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM314735
PNG
(US9611270, Example 32)
PDB

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n/an/a 3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill





J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156233
PNG
(CHEMBL3780658)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1cccnn1
Show InChI InChI=1S/C17H13N5/c1-12-7-9-18-10-14(12)13-4-2-5-16-15(13)11-20-22(16)17-6-3-8-19-21-17/h2-11H,1H3
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031666
PNG
((10R,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,6,7,8...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C1CC=C2c1cccnc1 |c:21,t:8|
Show InChI InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19?,21?,22?,23-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human progesterone 17-alpha-hydroxylase.


J Med Chem 41: 5375-81 (1999)


Article DOI: 10.1021/jm981017j
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50031676
PNG
((5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,...)
Show SMILES C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1 |c:21|
Show InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19?,21?,22?,23-,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132118
PNG
(USRE45173, 29A)
Show SMILES Cc1coc2ccc(cc12)N1CCN(C1=O)c1cnccc1C
Show InChI InChI=1S/C18H17N3O2/c1-12-5-6-19-10-16(12)21-8-7-20(18(21)22)14-3-4-17-15(9-14)13(2)11-23-17/h3-6,9-11H,7-8H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140964
PNG
(US8916553, 228)
Show SMILES CS(=O)(=O)Nc1ccc(c(OC(F)(F)F)c1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H13F3N2O3S/c1-26(23,24)22-12-6-7-14(16(8-12)25-17(18,19)20)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,22H,1H3
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n/an/a 3.20n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144616
PNG
(US8969586, 6 | US9598436, 6)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C19H13FN2O/c1-12-9-10-21-11-17(12)15-3-2-4-16-18(22-23-19(15)16)13-5-7-14(20)8-6-13/h2-11H,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Uppsala University





J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144616
PNG
(US8969586, 6 | US9598436, 6)
Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C19H13FN2O/c1-12-9-10-21-11-17(12)15-3-2-4-16-18(22-23-19(15)16)13-5-7-14(20)8-6-13/h2-11H,1H3
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n/an/a 3.20n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50052668
PNG
(Adamantane-1-carboxylic acid (S)-1-pyridin-4-yl-et...)
Show SMILES C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 |TLB:12:7:14:13.11.10,12:11:14:6.7.8,THB:10:11:6:14.9.8,10:9:6:13.11.12|
Show InChI InChI=1S/C18H23NO2/c1-12(16-2-4-19-5-3-16)21-17(20)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,12-15H,6-11H2,1H3/t12-,13?,14?,15?,18?/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Cancer Research Campaign Centre for Cancer Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of 17-alpha-hydroxylase enzyme, cytochrome P450 17A1 of human testicular microsomes


J Med Chem 39: 3319-23 (1996)


Article DOI: 10.1021/jm950749y
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132220
PNG
(USRE45173, 159A | USRE45173, 196A)
Show SMILES CCc1ccncc1N1CCN(C1=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C17H16N4OS/c1-2-12-5-6-18-10-15(12)21-8-7-20(17(21)22)13-3-4-14-16(9-13)23-11-19-14/h3-6,9-11H,2,7-8H2,1H3
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n/an/a 3.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132220
PNG
(USRE45173, 159A | USRE45173, 196A)
Show SMILES CCc1ccncc1N1CCN(C1=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C17H16N4OS/c1-2-12-5-6-18-10-15(12)21-8-7-20(17(21)22)13-3-4-14-16(9-13)23-11-19-14/h3-6,9-11H,2,7-8H2,1H3
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n/an/a 3.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM140953
PNG
(US8916553, 173)
Show SMILES COc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)ccc1-c1cncnc1C
Show InChI InChI=1S/C19H18ClN3O3S/c1-13-18(10-21-12-22-13)17-8-7-16(9-19(17)26-2)23-27(24,25)11-14-3-5-15(20)6-4-14/h3-10,12,23H,11H2,1-2H3
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n/an/a 3.40n/an/an/an/a7.24



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as...


US Patent US8916553 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(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|
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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
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144623
PNG
(US8969586, 86 | US9598436, 86)
Show SMILES Cc1ccncc1-c1ccnc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O/c1-11-6-8-20-10-15(11)14-7-9-21-17-16(22-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 3.90n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144623
PNG
(US8969586, 86 | US9598436, 86)
Show SMILES Cc1ccncc1-c1ccnc2c(noc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3O/c1-11-6-8-20-10-15(11)14-7-9-21-17-16(22-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 3.90n/an/an/an/an/an/a



Uppsala University





J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144627
PNG
(US8969586, 103 | US9598436, 103)
Show SMILES Nc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1Cl
Show InChI InChI=1S/C17H10ClFN4S/c18-14-5-9(19)1-2-10(14)13-7-24-16-11(3-4-22-15(13)16)12-6-21-8-23-17(12)20/h1-8H,(H2,20,21,23)
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n/an/a 4n/an/an/an/an/an/a



Uppsala University





J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(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 4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill





J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM132117
PNG
(USRE45173, 28A)
Show SMILES Cc1ccncc1N1CCN(C1=O)c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C16H15N5O/c1-11-4-5-17-10-15(11)21-7-6-20(16(21)22)13-2-3-14-12(8-13)9-18-19-14/h2-5,8-10H,6-7H2,1H3,(H,18,19)
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n/an/a 4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Cytochrome P450, 17-20 lyase (CYP17-lyase) assay development using recombinant human CYP17 enzyme and 17-alpha -hydroxy pregnenolone [21-3H] as the s...


US Patent USRE45173 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144627
PNG
(US8969586, 103 | US9598436, 103)
Show SMILES Nc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1Cl
Show InChI InChI=1S/C17H10ClFN4S/c18-14-5-9(19)1-2-10(14)13-7-24-16-11(3-4-22-15(13)16)12-6-21-8-23-17(12)20/h1-8H,(H2,20,21,23)
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n/an/a 4n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144626
PNG
(US8969586, 99 | US9598436, 99)
Show SMILES Fc1ccc(cc1)-c1csc2c(ccnc12)-c1cncnc1C1CC1
Show InChI InChI=1S/C20H14FN3S/c21-14-5-3-12(4-6-14)17-10-25-20-15(7-8-23-19(17)20)16-9-22-11-24-18(16)13-1-2-13/h3-11,13H,1-2H2
PDB

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n/an/a 4n/an/an/an/a7.225



Bristol-Myers Squibb Company

US Patent


Assay Description
The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...


US Patent US8969586 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50272209
PNG
(1-((9H-Fluoren-2-yl)ethyl)-1H-imidazole | CHEMBL50...)
Show SMILES CC(c1ccc-2c(Cc3ccccc-23)c1)n1ccnc1
Show InChI InChI=1S/C18H16N2/c1-13(20-9-8-19-12-20)14-6-7-18-16(10-14)11-15-4-2-3-5-17(15)18/h2-10,12-13H,11H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of CYP17 (unknown origin)


Bioorg Med Chem 16: 7715-27 (2008)


Article DOI: 10.1016/j.bmc.2008.07.011
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM144626
PNG
(US8969586, 99 | US9598436, 99)
Show SMILES Fc1ccc(cc1)-c1csc2c(ccnc12)-c1cncnc1C1CC1
Show InChI InChI=1S/C20H14FN3S/c21-14-5-3-12(4-6-14)17-10-25-20-15(7-8-23-19(17)20)16-9-22-11-24-18(16)13-1-2-13/h3-11,13H,1-2H2
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n/an/a 4n/an/an/an/an/an/a



Uppsala University





J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156235
PNG
(CHEMBL3780266)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1nccs1
Show InChI InChI=1S/C16H12N4S/c1-11-5-6-17-9-13(11)12-3-2-4-15-14(12)10-19-20(15)16-18-7-8-21-16/h2-10H,1H3
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50156281
PNG
(CHEMBL3780743)
Show SMILES Cc1ccncc1-c1cccc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C19H15N3/c1-14-10-11-20-12-17(14)16-8-5-9-19-18(16)13-21-22(19)15-6-3-2-4-7-15/h2-13H,1H3
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n/an/a 4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregnenolone as substrate incubated for 45 mins by scintillation proximity...


ACS Med Chem Lett 7: 40-5 (2016)

More data for this
Ligand-Target Pair
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