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Patent code US9598436

Compile Data Set for Download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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
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



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 US9598436 (2017)

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



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 US9598436 (2017)

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



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 US9598436 (2017)

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



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 US9598436 (2017)

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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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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144625
PNG
(US8969586, 98 | US9598436, 98)
Show SMILES Cc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN3S/c1-11-15(8-20-10-22-11)14-6-7-21-17-16(9-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3
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n/an/a 8n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144620
PNG
(US8969586, 52 | US9598436, 52)
Show SMILES Clc1ccccc1-c1noc2c(cccc12)-c1cncnc1-n1cncn1
Show InChI InChI=1S/C19H11ClN6O/c20-16-7-2-1-4-13(16)17-14-6-3-5-12(18(14)27-25-17)15-8-21-9-23-19(15)26-11-22-10-24-26/h1-11H
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n/an/a 42n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144619
PNG
(US8969586, 30 | US9598436, 30)
Show SMILES Clc1ccncc1-c1cccc2c(noc12)C1CC1
Show InChI InChI=1S/C15H11ClN2O/c16-13-6-7-17-8-12(13)10-2-1-3-11-14(9-4-5-9)18-19-15(10)11/h1-3,6-9H,4-5H2
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n/an/a 48n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144628
PNG
(US8969586, 109 | US9598436, 109)
Show SMILES Fc1ccc(cc1)-c1csc2c(cccc12)-c1cncc2ccccc12
Show InChI InChI=1S/C23H14FNS/c24-17-10-8-15(9-11-17)22-14-26-23-19(6-3-7-20(22)23)21-13-25-12-16-4-1-2-5-18(16)21/h1-14H
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n/an/a 56n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144618
PNG
(US8969586, 26 | US9598436, 26)
Show SMILES FC(F)(F)COc1ncncc1-c1cccc2c(noc12)-c1cnccn1
Show InChI InChI=1S/C17H10F3N5O2/c18-17(19,20)8-26-16-12(6-22-9-24-16)10-2-1-3-11-14(25-27-15(10)11)13-7-21-4-5-23-13/h1-7,9H,8H2
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n/an/a 65n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144624
PNG
(US8969586, 94 | US9598436, 94)
Show SMILES Cc1ccncc1-c1ccnc2c(csc12)-c1nccs1
Show InChI InChI=1S/C16H11N3S2/c1-10-2-4-17-8-12(10)11-3-5-18-14-13(9-21-15(11)14)16-19-6-7-20-16/h2-9H,1H3
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n/an/a 76n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144631
PNG
(US8969586, 129 | US9598436, 129)
Show SMILES COc1ccc(COc2noc3c(cccc23)-c2cnccc2C)cc1
Show InChI InChI=1S/C21H18N2O3/c1-14-10-11-22-12-19(14)17-4-3-5-18-20(17)26-23-21(18)25-13-15-6-8-16(24-2)9-7-15/h3-12H,13H2,1-2H3
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n/an/a 79n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144617
PNG
(US8969586, 14 | US9598436, 14)
Show SMILES Fc1ccc(cc1)-c1noc2c(cccc12)-c1cncn2cccc12
Show InChI InChI=1S/C20H12FN3O/c21-14-8-6-13(7-9-14)19-16-4-1-3-15(20(16)25-23-19)17-11-22-12-24-10-2-5-18(17)24/h1-12H
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n/an/a 192n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144630
PNG
(US8969586, 128 | US9598436, 128)
Show SMILES Cc1ccncc1-c1cccc2c(OCc3ccc(Cl)cc3)noc12
Show InChI InChI=1S/C20H15ClN2O2/c1-13-9-10-22-11-18(13)16-3-2-4-17-19(16)25-23-20(17)24-12-14-5-7-15(21)8-6-14/h2-11H,12H2,1H3
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n/an/a 251n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144615
PNG
(US8969586, 4 | US9598436, 4)
Show SMILES Cc1ncncc1-c1cccc2c(noc12)-c1ccccc1
Show InChI InChI=1S/C18H13N3O/c1-12-16(10-19-11-20-12)14-8-5-9-15-17(21-22-18(14)15)13-6-3-2-4-7-13/h2-11H,1H3
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n/an/a 357n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144621
PNG
(US8969586, 57 | US9598436, 57)
Show SMILES Clc1ccccc1-c1noc2c(cccc12)-c1cncnc1-n1nccn1
Show InChI InChI=1S/C19H11ClN6O/c20-16-7-2-1-4-13(16)17-14-6-3-5-12(18(14)27-25-17)15-10-21-11-22-19(15)26-23-8-9-24-26/h1-11H
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n/an/a 524n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM302871
PNG
(3-(2-Methoxyethoxy)-7-(4-methylpyridin-3-yl)benzo[...)
Show SMILES CN(C)CCOc1noc2c(cccc12)-c1cnccc1C
Show InChI InChI=1S/C17H19N3O2/c1-12-7-8-18-11-15(12)13-5-4-6-14-16(13)22-19-17(14)21-10-9-20(2)3/h4-8,11H,9-10H2,1-3H3
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n/an/a 524n/an/an/an/an/an/a



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 US9598436 (2017)

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


(Homo sapiens (human))
BDBM144629
PNG
(US8969586, 124 | US9598436, 124)
Show SMILES Cc1ccncc1-c1cccc2c(OCc3ccc4ccccc4c3)noc12
Show InChI InChI=1S/C24H18N2O2/c1-16-11-12-25-14-22(16)20-7-4-8-21-23(20)28-26-24(21)27-15-17-9-10-18-5-2-3-6-19(18)13-17/h2-14H,15H2,1H3
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n/an/a 611n/an/an/an/an/an/a



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 US9598436 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%