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Patent code US9745289

Compile Data Set for Download or QSAR

Found 262 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 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336943
PNG
(US9745289, Compound 59A | US9745289, Compound 59B)
Show SMILES Cc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-10(7-17-6-9)13-8-19-14-11(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
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n/an/a 4n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336866
PNG
(US9745289, Compound 21A | US9745289, Compound 21B)
Show SMILES Cc1c(F)cncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H13FN2O3/c1-8-10(5-18-6-11(8)16)13-7-20-14-9(15(17)19)3-2-4-12(14)21-13/h2-6,13H,7H2,1H3,(H2,17,19)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336914
PNG
(US9745289, Compound 45A | US9745289, Compound 45B)
Show SMILES CCOc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C16H16N2O4/c1-2-20-11-6-10(7-18-8-11)14-9-21-15-12(16(17)19)4-3-5-13(15)22-14/h3-8,14H,2,9H2,1H3,(H2,17,19)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336900
PNG
(US9745289, Compound 38A | US9745289, Compound 38B)
Show SMILES CC(=O)N1CCC(CC1)Oc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C21H21N3O4/c1-14(25)24-7-5-17(6-8-24)27-18-9-16(11-23-12-18)20-13-26-21-15(10-22)3-2-4-19(21)28-20/h2-4,9,11-12,17,20H,5-8,13H2,1H3
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n/an/a 6n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336870
PNG
(US9745289, Compound 23A | US9745289, Compound 23B)
Show SMILES Cc1ccncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-6-17-7-11(9)13-8-19-14-10(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
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n/an/a 7.5n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336894
PNG
(US9745289, Compound 35A | US9745289, Compound 35B)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O3/c1-22-15(5-6-18(22)23)13-7-14(10-21-9-13)17-11-24-19-12(8-20)3-2-4-16(19)25-17/h2-4,7,9-10,15,17H,5-6,11H2,1H3
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n/an/a 8n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336906
PNG
(US9745289, Compound 41A | US9745289, Compound 41B)
Show SMILES O=S1(=O)CCCCN1Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H19N3O4S/c20-9-15-4-3-5-17-19(15)25-13-18(26-17)16-8-14(10-21-11-16)12-22-6-1-2-7-27(22,23)24/h3-5,8,10-11,18H,1-2,6-7,12-13H2
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n/an/a 8n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336925
PNG
(US9745289, Compound 50B)
Show SMILES OC1(CCOCC1)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H18N2O4/c20-9-13-2-1-3-16-18(13)24-12-17(25-16)14-8-15(11-21-10-14)19(22)4-6-23-7-5-19/h1-3,8,10-11,17,22H,4-7,12H2
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n/an/a 8n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336912
PNG
(US9745289, Compound 44A | US9745289, Compound 44B)
Show SMILES CS(=O)(=O)COc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C16H14N2O5S/c1-24(19,20)10-22-13-5-12(7-18-8-13)15-9-21-16-11(6-17)3-2-4-14(16)23-15/h2-5,7-8,15H,9-10H2,1H3
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n/an/a 9n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336892
PNG
(US9745289, Compound 34A | US9745289, Compound 34B)
Show SMILES O=C1OCCN1Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C18H15N3O4/c19-7-13-2-1-3-15-17(13)24-11-16(25-15)14-6-12(8-20-9-14)10-21-4-5-23-18(21)22/h1-3,6,8-9,16H,4-5,10-11H2
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n/an/a 9n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336848
PNG
(US9745289, Compound 12A | US9745289, Compound 12B)
Show SMILES CC(=O)N1CCC(CC1)Oc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C21H23N3O5/c1-13(25)24-7-5-15(6-8-24)28-16-9-14(10-23-11-16)19-12-27-20-17(21(22)26)3-2-4-18(20)29-19/h2-4,9-11,15,19H,5-8,12H2,1H3,(H2,22,26)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336842
PNG
(US9745289, Compound 9A | US9745289, Compound 9B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-8(5-20-6-9)12-7-22-13-10(14(19)21)2-1-3-11(13)23-12/h1-6,12H,7H2,(H2,19,21)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336908
PNG
(US9745289, Compound 42A | US9745289, Compound 42B)
Show SMILES CN(C)C(=O)COCc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(23)12-24-10-13-6-15(9-21-8-13)17-11-25-19-14(7-20)4-3-5-16(19)26-17/h3-6,8-9,17H,10-12H2,1-2H3
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336868
PNG
(US9745289, Compound 22A | US9745289, Compound 22B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(F)F
Show InChI InChI=1S/C15H12F2N2O3/c16-14(17)9-4-8(5-19-6-9)12-7-21-13-10(15(18)20)2-1-3-11(13)22-12/h1-6,12,14H,7H2,(H2,18,20)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336866
PNG
(US9745289, Compound 21A | US9745289, Compound 21B)
Show SMILES Cc1c(F)cncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H13FN2O3/c1-8-10(5-18-6-11(8)16)13-7-20-14-9(15(17)19)3-2-4-12(14)21-13/h2-6,13H,7H2,1H3,(H2,17,19)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336902
PNG
(US9745289, Compound 39A | US9745289, Compound 39B)
Show SMILES O=C(NCc1cncc(c1)C1COc2c(O1)cccc2C#N)C1CC1
Show InChI InChI=1S/C19H17N3O3/c20-7-14-2-1-3-16-18(14)24-11-17(25-16)15-6-12(8-21-10-15)9-22-19(23)13-4-5-13/h1-3,6,8,10,13,17H,4-5,9,11H2,(H,22,23)
PDB

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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336898
PNG
(US9745289, Compound 37A | US9745289, Compound 37B)
Show SMILES CS(=O)(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C16H14N2O4S/c1-23(19,20)10-11-5-13(8-18-7-11)15-9-21-16-12(6-17)3-2-4-14(16)22-15/h2-5,7-8,15H,9-10H2,1H3
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336870
PNG
(US9745289, Compound 23A | US9745289, Compound 23B)
Show SMILES Cc1ccncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-6-17-7-11(9)13-8-19-14-10(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
PDB

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n/an/a 13n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336896
PNG
(US9745289, Compound 36A | US9745289, Compound 36B)
Show SMILES O=C1COCCN1Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O4/c20-7-14-2-1-3-16-19(14)25-11-17(26-16)15-6-13(8-21-9-15)10-22-4-5-24-12-18(22)23/h1-3,6,8-9,17H,4-5,10-12H2
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336876
PNG
(US9745289, Compound 26A | US9745289, Compound 26B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(O)CCC1
Show InChI InChI=1S/C18H18N2O4/c19-17(21)13-3-1-4-14-16(13)23-10-15(24-14)11-7-12(9-20-8-11)18(22)5-2-6-18/h1,3-4,7-9,15,22H,2,5-6,10H2,(H2,19,21)
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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336844
PNG
(US9745289, Compound 10A | US9745289, Compound 10B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1CCOCC1
Show InChI InChI=1S/C19H20N2O4/c20-19(22)15-2-1-3-16-18(15)24-11-17(25-16)14-8-13(9-21-10-14)12-4-6-23-7-5-12/h1-3,8-10,12,17H,4-7,11H2,(H2,20,22)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336916
PNG
(US9745289, Compound 46A | US9745289, Compound 46B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(O[C@@H]2CCOC2)c1
Show InChI InChI=1S/C18H18N2O5/c19-18(21)14-2-1-3-15-17(14)23-10-16(25-15)11-6-13(8-20-7-11)24-12-4-5-22-9-12/h1-3,6-8,12,16H,4-5,9-10H2,(H2,19,21)/t12-,16?/m1/s1
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n/an/a 17n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336878
PNG
(US9745289, Compound 27A | US9745289, Compound 27B)
Show SMILES CC(O)c1cncc(C2COc3c(O2)cccc3C(N)=O)c1C
Show InChI InChI=1S/C17H18N2O4/c1-9-12(10(2)20)6-19-7-13(9)15-8-22-16-11(17(18)21)4-3-5-14(16)23-15/h3-7,10,15,20H,8H2,1-2H3,(H2,18,21)
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n/an/a 17n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
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n/an/a 17n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336856
PNG
(US9745289, Compound 16A | US9745289, Compound 16B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H17N3O5S/c21-20(24)16-2-1-3-17-19(16)27-11-18(28-17)14-8-13(9-23-10-14)12-4-6-15(7-5-12)29(22,25)26/h1-10,18H,11H2,(H2,21,24)(H2,22,25,26)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336864
PNG
(US9745289, Compound 20A | US9745289, Compound 20B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(CO)c1
Show InChI InChI=1S/C15H14N2O4/c16-15(19)11-2-1-3-12-14(11)20-8-13(21-12)10-4-9(7-18)5-17-6-10/h1-6,13,18H,7-8H2,(H2,16,19)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336826
PNG
(US9745289, Compound 2A | US9745289, Compound 2B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N
Show InChI InChI=1S/C18H15N3O3/c19-10-18(4-5-18)12-6-11(7-21-8-12)15-9-23-16-13(17(20)22)2-1-3-14(16)24-15/h1-3,6-8,15H,4-5,9H2,(H2,20,22)
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n/an/a 17n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336872
PNG
(US9745289, Compound 24A | US9745289, Compound 24B)
Show SMILES CN(Cc1cncc(c1)C1COc2c(O1)cccc2C(N)=O)C(=O)C1CC1
Show InChI InChI=1S/C20H21N3O4/c1-23(20(25)13-5-6-13)10-12-7-14(9-22-8-12)17-11-26-18-15(19(21)24)3-2-4-16(18)27-17/h2-4,7-9,13,17H,5-6,10-11H2,1H3,(H2,21,24)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336914
PNG
(US9745289, Compound 45A | US9745289, Compound 45B)
Show SMILES CCOc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C16H16N2O4/c1-2-20-11-6-10(7-18-8-11)14-9-21-15-12(16(17)19)4-3-5-13(15)22-14/h3-8,14H,2,9H2,1H3,(H2,17,19)
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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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336846
PNG
(US9745289, Compound 11A | US9745289, Compound 11B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(O)CCCCC1
Show InChI InChI=1S/C20H22N2O4/c21-19(23)15-5-4-6-16-18(15)25-12-17(26-16)13-9-14(11-22-10-13)20(24)7-2-1-3-8-20/h4-6,9-11,17,24H,1-3,7-8,12H2,(H2,21,23)
PDB

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n/an/a 19n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336888
PNG
(US9745289, Compound 32A | US9745289, Compound 32B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(F)CCOCC1
Show InChI InChI=1S/C19H19FN2O4/c20-19(4-6-24-7-5-19)13-8-12(9-22-10-13)16-11-25-17-14(18(21)23)2-1-3-15(17)26-16/h1-3,8-10,16H,4-7,11H2,(H2,21,23)
PDB

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n/an/a 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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336920
PNG
(US9745289, Compound 48A | US9745289, Compound 48B)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C23H27N3O5/c1-14(2)23(28)26-8-6-16(7-9-26)30-17-10-15(11-25-12-17)20-13-29-21-18(22(24)27)4-3-5-19(21)31-20/h3-5,10-12,14,16,20H,6-9,13H2,1-2H3,(H2,24,27)
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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336830
PNG
(US9745289, Compound 4A | US9745289, Compound 4B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cccnc1
Show InChI InChI=1S/C14H12N2O3/c15-14(17)10-4-1-5-11-13(10)18-8-12(19-11)9-3-2-6-16-7-9/h1-7,12H,8H2,(H2,15,17)
PDB

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n/an/a 22n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336943
PNG
(US9745289, Compound 59A | US9745289, Compound 59B)
Show SMILES Cc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-10(7-17-6-9)13-8-19-14-11(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
PDB

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n/an/a 24n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336856
PNG
(US9745289, Compound 16A | US9745289, Compound 16B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H17N3O5S/c21-20(24)16-2-1-3-17-19(16)27-11-18(28-17)14-8-13(9-23-10-14)12-4-6-15(7-5-12)29(22,25)26/h1-10,18H,11H2,(H2,21,24)(H2,22,25,26)
PDB

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n/an/a 24n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336937
PNG
(US9745289, Compound 56A | US9745289, Compound 56B)
Show SMILES C[C@H](O)c1c(F)cncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C16H15FN2O4/c1-8(20)14-10(5-19-6-11(14)17)13-7-22-15-9(16(18)21)3-2-4-12(15)23-13/h2-6,8,13,20H,7H2,1H3,(H2,18,21)/t8-,13?/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336910
PNG
(US9745289, Compound 43A | US9745289, Compound 43B)
Show SMILES O=C(Cc1cncc(c1)C1COc2c(O1)cccc2C#N)N1CCOCC1
Show InChI InChI=1S/C20H19N3O4/c21-10-15-2-1-3-17-20(15)26-13-18(27-17)16-8-14(11-22-12-16)9-19(24)23-4-6-25-7-5-23/h1-3,8,11-12,18H,4-7,9,13H2
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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336951
PNG
(US9745289, Compound 62AA | US9745289, Compound 62A...)
Show SMILES CS(=N)(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C16H15N3O3S/c1-23(18,20)10-11-5-13(8-19-7-11)15-9-21-16-12(6-17)3-2-4-14(16)22-15/h2-5,7-8,15,18H,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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336834
PNG
(US9745289, Compound 6AA | US9745289, Compound 6AB ...)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C19H19N3O4/c1-22-14(5-6-17(22)23)11-7-12(9-21-8-11)16-10-25-18-13(19(20)24)3-2-4-15(18)26-16/h2-4,7-9,14,16H,5-6,10H2,1H3,(H2,20,24)
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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336935
PNG
(US9745289, Compound 55A | US9745289, Compound 55B)
Show SMILES O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C20H19N3O4/c21-8-14-2-1-3-17-20(14)26-12-18(27-17)15-6-13(9-22-10-15)7-19(25)23-5-4-16(24)11-23/h1-3,6,9-10,16,18,24H,4-5,7,11-12H2/t16-,18?/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336840
PNG
(US9745289, Compound 8A | US9745289, Compound 8B)
Show SMILES CS(=O)(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C16H16N2O5S/c1-24(20,21)9-10-5-11(7-18-6-10)14-8-22-15-12(16(17)19)3-2-4-13(15)23-14/h2-7,14H,8-9H2,1H3,(H2,17,19)
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n/an/a 28n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336852
PNG
(US9745289, Compound 14A | US9745289, Compound 14B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(CNC(=O)C2CC2)c1
Show InChI InChI=1S/C19H19N3O4/c20-18(23)14-2-1-3-15-17(14)25-10-16(26-15)13-6-11(7-21-9-13)8-22-19(24)12-4-5-12/h1-3,6-7,9,12,16H,4-5,8,10H2,(H2,20,23)(H,22,24)
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n/an/a 29n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336878
PNG
(US9745289, Compound 27A | US9745289, Compound 27B)
Show SMILES CC(O)c1cncc(C2COc3c(O2)cccc3C(N)=O)c1C
Show InChI InChI=1S/C17H18N2O4/c1-9-12(10(2)20)6-19-7-13(9)15-8-22-16-11(17(18)21)4-3-5-14(16)23-15/h3-7,10,15,20H,8H2,1-2H3,(H2,18,21)
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n/an/a 31n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336828
PNG
(US9745289, Compound 3A | US9745289, Compound 3B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(CN2CCCCS2(=O)=O)c1
Show InChI InChI=1S/C19H21N3O5S/c20-19(23)15-4-3-5-16-18(15)26-12-17(27-16)14-8-13(9-21-10-14)11-22-6-1-2-7-28(22,24)25/h3-5,8-10,17H,1-2,6-7,11-12H2,(H2,20,23)
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n/an/a 33n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336824
PNG
(US9745289, Compound 1A | US9745289, Compound 1B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(O)CCOCC1
Show InChI InChI=1S/C19H20N2O5/c20-18(22)14-2-1-3-15-17(14)25-11-16(26-15)12-8-13(10-21-9-12)19(23)4-6-24-7-5-19/h1-3,8-10,16,23H,4-7,11H2,(H2,20,22)
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n/an/a 33n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336894
PNG
(US9745289, Compound 35A | US9745289, Compound 35B)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O3/c1-22-15(5-6-18(22)23)13-7-14(10-21-9-13)17-11-24-19-12(8-20)3-2-4-16(19)25-17/h2-4,7,9-10,15,17H,5-6,11H2,1H3
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n/an/a 33n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336932
PNG
(N-[5-(5-Cyano-2,3-dihydro- benzo[1,4]dioxin-2-yl)-...)
Show SMILES FC(F)(F)C(=O)NCc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C17H12F3N3O3/c18-17(19,20)16(24)23-7-10-4-12(8-22-6-10)14-9-25-15-11(5-21)2-1-3-13(15)26-14/h1-4,6,8,14H,7,9H2,(H,23,24)
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n/an/a 35n/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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))		BDBM336928
PNG
(US9745289, Compound 52AA | US9745289, Compound 52A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc2C(O)CCc12
Show InChI InChI=1S/C17H16N2O4/c18-17(21)10-2-1-3-14-16(10)22-8-15(23-14)12-7-19-6-11-9(12)4-5-13(11)20/h1-3,6-7,13,15,20H,4-5,8H2,(H2,18,21)
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 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...

US Patent US9745289 (2017)


BindingDB Entry DOI: 10.7270/Q2NS0X12
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%