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Patent code US10858342

Compile Data Set for Download or QSAR

Found 226 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473831
PNG
(2-Chloro-4-(5,5-dimethyl-7- oxo-4,5,6,7-tetrahydro...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C16H14ClN3O/c1-16(2)6-13-15(14(21)7-16)20(9-19-13)11-4-3-10(8-18)12(17)5-11/h3-5,9H,6-7H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473948
PNG
(3-(1,2,3,4-Tetrahydro- naphthalen-2-yl)-3,5,6,7- t...)
Show SMILES O=C1CCCc2ncn(C3CCc4ccccc4C3)c12
Show InChI InChI=1S/C18H21N2O/c1-18-9-3-2-5-13(18)11-14(8-10-18)20-12-19-15-6-4-7-16(21)17(15)20/h2-3,5,9,12,14H,4,6-8,10-11H2,1H3
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n/an/a 2.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473830
PNG
(3-(3,4-Dichloro-phenyl)-6,6,- dimethyl-3,5,6,7-tet...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H14Cl2N2O/c1-15(2)6-12-14(13(20)7-15)19(8-18-12)9-3-4-10(16)11(17)5-9/h3-5,8H,6-7H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473832
PNG
(3-(2,3-Dichloro-phenyl)-6,6- dimethyl-3,5,6,7-tetr...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C15H14Cl2N2O/c1-15(2)6-10-14(12(20)7-15)19(8-18-10)11-5-3-4-9(16)13(11)17/h3-5,8H,6-7H2,1-2H3
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n/an/a 3.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473817
PNG
(4-(7-Oxospiro[4,6- dihydrobenzimidazole-5,1'- cycl...)
Show SMILES O=C1CC2(CCC2)Cc2ncn(c12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C17H15N3O/c18-10-12-2-4-13(5-3-12)20-11-19-14-8-17(6-1-7-17)9-15(21)16(14)20/h2-5,11H,1,6-9H2
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n/an/a 3.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473833
PNG
(3-(2,4-Dichloro-phenyl)-6,6- dimethyl-3,5,6,7-tetr...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H14Cl2N2O/c1-15(2)6-11-14(13(20)7-15)19(8-18-11)12-4-3-9(16)5-10(12)17/h3-5,8H,6-7H2,1-2H3
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n/an/a 4.20n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473900
PNG
(3-(4-Chloro-3-fluoro- phenyl)-6,6-dimethyl- 3,5,6,...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C15H14ClFN2O/c1-15(2)6-12-14(13(20)7-15)19(8-18-12)9-3-4-10(16)11(17)5-9/h3-5,8H,6-7H2,1-2H3
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n/an/a 4.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473839
PNG
(3-(3-Chloro-4-fluoro- phenyl)-6,6-dimethyl- 3,5,6,...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C15H14ClFN2O/c1-15(2)6-12-14(13(20)7-15)19(8-18-12)9-3-4-11(17)10(16)5-9/h3-5,8H,6-7H2,1-2H3
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n/an/a 4.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473820
PNG
(3-(3-Chloro-4-cyano)-6,6- spirocyclopropyl-3,5,6,7...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2CC3(CC3)CC(=O)c12
Show InChI InChI=1S/C16H12ClN3O/c17-12-5-11(2-1-10(12)8-18)20-9-19-13-6-16(3-4-16)7-14(21)15(13)20/h1-2,5,9H,3-4,6-7H2
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473916
PNG
(3-(3,4-Dichloro-phenyl)- 3,5,6,7-tetrahydro- benzo...)
Show SMILES Clc1ccc(cc1Cl)-n1cnc2CCCC(=O)c12
Show InChI InChI=1S/C14H13Cl2N2O/c1-14(16)6-5-9(7-12(14)15)18-8-17-10-3-2-4-11(19)13(10)18/h5-8H,2-4H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473909
PNG
(4-(5,5-Dimethyl-7-oxo- 4,5,6,7-tetrahydro- benzoim...)
Show SMILES Cc1cc(ccc1C#N)-n1cnc2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C18H20N3O/c1-12-7-13(5-6-18(12,4)10-19)21-11-20-14-8-17(2,3)9-15(22)16(14)21/h5-7,11H,8-9H2,1-4H3
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n/an/a 6.60n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473822
PNG
(1-(3-Chloro-4-cyano- phenyl)-7-oxo-4,5,6,7- tetrah...)
Show SMILES CCOC(=O)C1Cc2ncn(c2C(=O)C1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C17H14ClN3O3/c1-2-24-17(23)11-5-14-16(15(22)6-11)21(9-20-14)12-4-3-10(8-19)13(18)7-12/h3-4,7,9,11H,2,5-6H2,1H3
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n/an/a 7.30n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473821
PNG
(3-(4-Cyanophenyl)-6,6- spirocyclpropyl-3,5,6,7- te...)
Show SMILES O=C1CC2(CC2)Cc2ncn(c12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C16H13N3O/c17-9-11-1-3-12(4-2-11)19-10-18-13-7-16(5-6-16)8-14(20)15(13)19/h1-4,10H,5-8H2
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n/an/a 8.5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473965
PNG
(2-Chloro-4-(7-oxo-4,5,6,7- tetrahydro-benzoimidazo...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2CCCC(=O)c12
Show InChI InChI=1S/C14H10ClN3O/c15-11-6-10(5-4-9(11)7-16)18-8-17-12-2-1-3-13(19)14(12)18/h4-6,8H,1-3H2
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n/an/a 8.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473919
PNG
(3-(4-Chloroophenyl)-6,6- spirocyclopropyl-3,5,6,7-...)
Show SMILES Clc1ccc(cc1)-n1cnc2CC3(CCC3)CC(=O)c12
Show InChI InChI=1S/C16H15ClN2O/c17-11-2-4-12(5-3-11)19-10-18-13-8-16(6-1-7-16)9-14(20)15(13)19/h2-5,10H,1,6-9H2
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473946
PNG
(6,6-Dimethyl-3-(1,2,3,4- tetrahydro-naphthalen-2-y...)
Show SMILES CC1(C)Cc2ncn(C3CCc4ccccc4C3)c2C(=O)C1
Show InChI InChI=1S/C19H22N2O/c1-19(2)10-16-18(17(22)11-19)21(12-20-16)15-8-7-13-5-3-4-6-14(13)9-15/h3-6,12,15H,7-11H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473828
PNG
(3-(3,4-Difluoro-phenyl)-6,6- dimethyl-3,5,6,7-tetr...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C15H14F2N2O/c1-15(2)6-12-14(13(20)7-15)19(8-18-12)9-3-4-10(16)11(17)5-9/h3-5,8H,6-7H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473818
PNG
(2-Methyl-4-(7-oxospiro[4,6- dihydrobenzimidazole-5...)
Show SMILES Cc1cc(ccc1C#N)-n1cnc2CC3(CCC3)CC(=O)c12
Show InChI InChI=1S/C18H17N3O/c1-12-7-14(4-3-13(12)10-19)21-11-20-15-8-18(5-2-6-18)9-16(22)17(15)21/h3-4,7,11H,2,5-6,8-9H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473802
PNG
(3-(2,3-Dihydro-benzofuran- 5-yl)-3,5,6,7-tetrahydr...)
Show SMILES O=C1CCCc2ncn(c12)-c1ccc2OCCc2c1
Show InChI InChI=1S/C15H14N2O2/c18-13-3-1-2-12-15(13)17(9-16-12)11-4-5-14-10(8-11)6-7-19-14/h4-5,8-9H,1-3,6-7H2
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473920
PNG
(3-(4-Cyano, 3- chlorophenyl)-6,6- spirocyclobutyl-...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2CC3(CCC3)CC(=O)c12
Show InChI InChI=1S/C17H14ClN3O/c18-13-6-12(3-2-11(13)9-19)21-10-20-14-7-17(4-1-5-17)8-15(22)16(14)21/h2-3,6,10H,1,4-5,7-8H2
PDB

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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473962
PNG
(4-(6,6-Dimethyl-7-oxo- 4,5,6,7-tetrahydro- benzoim...)
Show SMILES CC1(C)CCc2ncn(c2C1=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C17H18N3O/c1-16(2)7-6-13-14(15(16)21)20(11-19-13)12-4-8-17(3,10-18)9-5-12/h4-5,8-9,11H,6-7H2,1-3H3
PDB

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n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473901
PNG
(3-(4-Chloro-phenyl)-6,6- dimethyl-3,5,6,7-tetrahyd...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H18ClN2O/c1-15(2)8-12-14(13(20)9-15)19(10-18-12)11-4-6-16(3,17)7-5-11/h4-7,10H,8-9H2,1-3H3
PDB

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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473825
PNG
(3-(4-Cyanophenyl)-6,6-(3- tetrahydrofuran)-3,5,6,7...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2C[C@@]3(CCOC3)CC(=O)c12
Show InChI InChI=1S/C17H14ClN3O2/c18-13-5-12(2-1-11(13)8-19)21-10-20-14-6-17(3-4-23-9-17)7-15(22)16(14)21/h1-2,5,10H,3-4,6-7,9H2/t17-/m0/s1
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473826
PNG
(3-(4-Cyanophenyl)-6,6-(3- tetrahydrofuran)-3,5,6,7...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2C[C@]3(CCOC3)CC(=O)c12
Show InChI InChI=1S/C17H14ClN3O2/c18-13-5-12(2-1-11(13)8-19)21-10-20-14-6-17(3-4-23-9-17)7-15(22)16(14)21/h1-2,5,10H,3-4,6-7,9H2/t17-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473921
PNG
(3-(1-Methyl-2-oxo-3,4- dihydroquinolin-6- yl)spiro...)
Show SMILES CN1C(=O)CCc2cc(ccc12)-n1cnc2CC3(CC3)CC(=O)c12
Show InChI InChI=1S/C19H19N3O2/c1-21-15-4-3-13(8-12(15)2-5-17(21)24)22-11-20-14-9-19(6-7-19)10-16(23)18(14)22/h3-4,8,11H,2,5-7,9-10H2,1H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473911
PNG
(4-(5,5-Dimethyl-7-oxo- 4,5,6,7-tetrahydro- benzoim...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C17H18N3O/c1-16(2)8-13-15(14(21)9-16)20(11-19-13)12-4-6-17(3,10-18)7-5-12/h4-7,11H,8-9H2,1-3H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473968
PNG
(2-Chloro-4-(5- hydroxymethyl-7-oxo- 4,5,6,7-tetrah...)
Show SMILES OCC1Cc2ncn(c2C(=O)C1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C15H12ClN3O2/c16-12-5-11(2-1-10(12)6-17)19-8-18-13-3-9(7-20)4-14(21)15(13)19/h1-2,5,8-9,20H,3-4,7H2
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473809
PNG
(4-(7-Oxo-4,5,6,7-tetrahydro- benzoimidazol-1-yl)- ...)
Show SMILES O=C1CCCc2ncn(c12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C14H11N3O/c15-8-10-4-6-11(7-5-10)17-9-16-12-2-1-3-13(18)14(12)17/h4-7,9H,1-3H2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473898
PNG
(3-(3-Chloro-phenyl)-6,6- dimethyl-3,5,6,7-tetrahyd...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H15ClN2O/c1-15(2)7-12-14(13(19)8-15)18(9-17-12)11-5-3-4-10(16)6-11/h3-6,9H,7-8H2,1-2H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473918
PNG
(3-(3,4-Difluoro-phenyl)-6,6- spirocyclopropyl-3,5,...)
Show SMILES Fc1ccc(cc1F)-n1cnc2CC3(CCC3)CC(=O)c12
Show InChI InChI=1S/C16H14F2N2O/c17-11-3-2-10(6-12(11)18)20-9-19-13-7-16(4-1-5-16)8-14(21)15(13)20/h2-3,6,9H,1,4-5,7-8H2
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473903
PNG
(3-(4-Fluoro-phenyl)-6,6- dimethyl-3,5,6,7-tetrahyd...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc(F)cc1
Show InChI InChI=1S/C15H15FN2O/c1-15(2)7-12-14(13(19)8-15)18(9-17-12)11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473949
PNG
(3-Indan-2-yl-3,5,6,7- tetrahydro-benzoimidazol-4- ...)
Show SMILES O=C1CCCc2ncn(C3Cc4ccccc4C3)c12
Show InChI InChI=1S/C16H16N2O/c19-15-7-3-6-14-16(15)18(10-17-14)13-8-11-4-1-2-5-12(11)9-13/h1-2,4-5,10,13H,3,6-9H2
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473950
PNG
(4-(5,5-Dimethyl-7-oxo- 4,5,6,7-tetrahydro- benzoim...)
Show SMILES CC1(C)Cc2ncn([C@@H]3CC[C@@H](CC3)C#N)c2C(=O)C1
Show InChI InChI=1S/C17H24N3O/c1-16(2)8-13-15(14(21)9-16)20(11-19-13)12-4-6-17(3,10-18)7-5-12/h11-12,17H,4-9H2,1-3H3
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473834
PNG
(3-(3,5-Dichloro-phenyl)-6,6- dimethyl-3,5,6,7-tetr...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C15H14Cl2N2O/c1-15(2)6-12-14(13(20)7-15)19(8-18-12)11-4-9(16)3-10(17)5-11/h3-5,8H,6-7H2,1-2H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473915
PNG
(6,6-Dimethyl-3-p-tolyl- 3,5,6,7-tetrahydro- benzoi...)
Show SMILES Cc1ccc(cc1)-n1cnc2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C16H18N2O/c1-11-4-6-12(7-5-11)18-10-17-13-8-16(2,3)9-14(19)15(13)18/h4-7,10H,8-9H2,1-3H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473927
PNG
(3-(6-Methoxy-1,2,3,4- tetrahydro-naphthalen-2-yl)-...)
Show SMILES COc1ccc2CC(CCc2c1)n1cnc2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C21H27N2O2/c1-20(2)11-17-19(18(24)12-20)23(13-22-17)15-7-8-21(3)10-16(25-4)6-5-14(21)9-15/h5-6,10,13,15H,7-9,11-12H2,1-4H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473936
PNG
(6,6-Dimethyl-3-(6,7,8,9- tetrahydro-5H- benzocyclo...)
Show SMILES CC1(C)Cc2ncn(C3CCCCc4ccccc34)c2C(=O)C1
Show InChI InChI=1S/C20H24N2O/c1-20(2)11-16-19(18(23)12-20)22(13-21-16)17-10-6-4-8-14-7-3-5-9-15(14)17/h3,5,7,9,13,17H,4,6,8,10-12H2,1-2H3
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473929
PNG
(3-Cyclohexylmethyl-6,6- dimethyl-3,5,6,7-tetrahydr...)
Show SMILES CC1(C)Cc2ncn(CC3CCCCC3)c2C(=O)C1
Show InChI InChI=1S/C16H24N2O/c1-16(2)8-13-15(14(19)9-16)18(11-17-13)10-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473963
PNG
(4-(6-Methyl-7-oxo-4,5,6,7- tetrahydro-benzoimidazo...)
Show SMILES CC1CCc2ncn(c2C1=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C16H16N3O/c1-11-3-4-13-14(15(11)20)19(10-18-13)12-5-7-16(2,9-17)8-6-12/h5-8,10-11H,3-4H2,1-2H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473960
PNG
(3-[4-(1-Hydroxy-1-methyl- ethyl)-benzyl]-6,6-dimet...)
Show SMILES CC(C)(O)c1ccc(Cn2cnc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C19H24N2O2/c1-18(2)9-15-17(16(22)10-18)21(12-20-15)11-13-5-7-14(8-6-13)19(3,4)23/h5-8,12,23H,9-11H2,1-4H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473923
PNG
(US10858342, Compound C-ACJ | trans-4-(7-Oxo-5,6-di...)
Show SMILES C[C@@]1(CC[C@@H](CC1)n1cnc2CCCC(=O)c12)C#N
Show InChI InChI=1S/C15H19N3O/c1-15(9-16)7-5-11(6-8-15)18-10-17-12-3-2-4-13(19)14(12)18/h10-11H,2-8H2,1H3/t11-,15-
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473967
PNG
((R)-1-(3-Chloro-4-cyano- phenyl)-7-oxo-4,5,6,7- te...)
Show SMILES NC(=O)[C@@H]1Cc2ncn(c2C(=O)C1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C15H11ClN4O2/c16-11-5-10(2-1-8(11)6-17)20-7-19-12-3-9(15(18)22)4-13(21)14(12)20/h1-2,5,7,9H,3-4H2,(H2,18,22)/t9-/m1/s1
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473939
PNG
(4-(5,5-Dimethyl-7-oxo- 4,5,6,7-tetrahydro- benzoim...)
Show SMILES COC(=O)c1ccc(Cn2cnc3CC(C)(C)CC(=O)c23)cc1
Show InChI InChI=1S/C18H20N2O3/c1-18(2)8-14-16(15(21)9-18)20(11-19-14)10-12-4-6-13(7-5-12)17(22)23-3/h4-7,11H,8-10H2,1-3H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473908
PNG
(3-Benzo[1,3]dioxol-5-yl-6,6- dimethyl-3,5,6,7-tetr...)
Show SMILES CC1(C)Cc2ncn(c2C(=O)C1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C16H16N2O3/c1-16(2)6-11-15(12(19)7-16)18(8-17-11)10-3-4-13-14(5-10)21-9-20-13/h3-5,8H,6-7,9H2,1-2H3
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473808
PNG
(3-Cyclopropyl-4-(7-oxo- 4,5,6,7-tetrahydro- benzoi...)
Show SMILES O=C1CCCc2ncn(c12)-c1ccc(cc1C1CC1)C#N
Show InChI InChI=1S/C17H15N3O/c18-9-11-4-7-15(13(8-11)12-5-6-12)20-10-19-14-2-1-3-16(21)17(14)20/h4,7-8,10,12H,1-3,5-6H2
PDB

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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473803
PNG
(3-(1-Acetyl-1,2,3,4- tetrahydro-quinolin-6-yl)- 3,...)
Show SMILES CC(=O)N1CCCc2cc(ccc12)-n1cnc2CCCC(=O)c12
Show InChI InChI=1S/C18H19N3O2/c1-12(22)20-9-3-4-13-10-14(7-8-16(13)20)21-11-19-15-5-2-6-17(23)18(15)21/h7-8,10-11H,2-6,9H2,1H3
PDB

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n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473814
PNG
(3-(3-Chloro-4-cyano- phenyl)-6,6-3-o- tetrahydropy...)
Show SMILES Clc1cc(ccc1C#N)-n1cnc2CC3(CCOCC3)CC(=O)c12
Show InChI InChI=1S/C18H16ClN3O2/c19-14-7-13(2-1-12(14)10-20)22-11-21-15-8-18(3-5-24-6-4-18)9-16(23)17(15)22/h1-2,7,11H,3-6,8-9H2
PDB

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n/an/a 44n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473819
PNG
(3-(1-Methyl-2-oxo-3,4- dihydroquinolin-6- yl)spiro...)
Show SMILES CN1C(=O)CCc2cc(ccc12)-n1cnc2CC3(CCC3)CC(=O)c12
Show InChI InChI=1S/C20H21N3O2/c1-22-16-5-4-14(9-13(16)3-6-18(22)25)23-12-21-15-10-20(7-2-8-20)11-17(24)19(15)23/h4-5,9,12H,2-3,6-8,10-11H2,1H3
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n/an/a 47n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473945
PNG
(3-Indan-4-yl-6,6-dimethyl- 3,5,6,7-tetrahydro- ben...)
Show SMILES CC1(C)Cc2ncn(C3Cc4ccccc4C3)c2C(=O)C1
Show InChI InChI=1S/C18H20N2O/c1-18(2)9-15-17(16(21)10-18)20(11-19-15)14-7-12-5-3-4-6-13(12)8-14/h3-6,11,14H,7-10H2,1-2H3
PDB

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n/an/a 47n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2


(Homo sapiens (Human))
BDBM473805
PNG
(3-(1-Methyl-1H-indazol-6- yl)-3,5,67,-tetrahydro- ...)
Show SMILES Cn1ncc2ccc(cc12)-n1cnc2CCCC(=O)c12
Show InChI InChI=1S/C15H14N4O/c1-18-13-7-11(6-5-10(13)8-17-18)19-9-16-12-3-2-4-14(20)15(12)19/h5-9H,2-4H2,1H3
PDB

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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 microL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additio...


US Patent US10858342 (2020)

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