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19 similar compounds to monomer 50353407

Compile data set for download or QSAR
Wt: 483.5
BDBM107484
Wt: 447.5
BDBM107486
Wt: 450.3
BDBM107487
Wt: 409.3
BDBM107488
Wt: 455.4
BDBM50353386
Wt: 437.4
BDBM50353390
Wt: 433.5
BDBM50353392
Wt: 451.5
BDBM50353393
Wt: 451.5
BDBM50353394
Wt: 451.5
BDBM50353396
Wt: 497.5
BDBM50353397
Wt: 454.4
BDBM50353399
Wt: 447.5
BDBM50353400
Wt: 496.5
BDBM50353403
Wt: 451.5
BDBM50353405
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 134 hits for monomerid = 107484,107486,107487,107488,50353386,50353390,50353392,50353393,50353394,50353396,50353397,50353399,50353400,50353403,50353405   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 0.75n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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n/an/a 1.48n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 1.08n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 17.7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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n/an/a 18.5n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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n/an/a 37.6n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 17.9n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 11.9n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 19.5n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a 6.32n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 8.94n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 7.40E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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US Patent
n/an/a 9.90E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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US Patent
n/an/a 5.30E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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US Patent
n/an/a 7.00E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a 4.40E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 1.97E+4n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 4.10E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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US Patent
n/an/a 5.10E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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US Patent
n/an/a 2.30E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 2.59E+4n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a<400n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353390
PNG
(CHEMBL1829768 | US8575157, 193 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2NO3/c1-18(19-2-4-20(5-3-19)21-6-10-23(27)11-7-21)29-16-14-26(15-17-30,32-25(29)31)22-8-12-24(28)13-9-22/h2-13,18,30H,14-17H2,1H3/t18-,26-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107484
PNG
(US8575157, 194 | US8592410, Comparator 6 | US85981...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C28H28F3NO3/c1-18(19-4-6-20(7-5-19)24-13-12-23(30)16-25(24)31)32-15-14-28(35-26(32)33,17-27(2,3)34)21-8-10-22(29)11-9-21/h4-13,16,18,34H,14-15,17H2,1-3H3/t18-,28-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353405
PNG
(CHEMBL1829759 | US8575157, 196 | US8592410, 93 | U...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C27H27F2NO3/c1-19(20-8-10-21(11-9-20)24-13-12-23(28)18-25(24)29)30-16-15-27(14-5-17-31,33-26(30)32)22-6-3-2-4-7-22/h2-4,6-13,18-19,31H,5,14-17H2,1H3/t19-,27+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353392
PNG
(CHEMBL1829761 | US8575157, 197 | US8592410, Compar...)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107486
PNG
(US8575157, 200 | US8592410, Comparator 12 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FNO3/c1-20(21-9-11-22(12-10-21)23-13-15-25(29)16-14-23)30-18-17-28(33-26(30)31,19-27(2,3)32)24-7-5-4-6-8-24/h4-16,20,32H,17-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107487
PNG
(US8575157, 201 | US8592410, Comparator 13 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrFNO3/c1-15(16-4-8-18(23)9-5-16)25-13-12-22(28-20(25)26,14-21(2,3)27)17-6-10-19(24)11-7-17/h4-11,15,27H,12-14H2,1-3H3/t15-,22-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107488
PNG
(US8575157, 202 | US8592410, Comparator 14 | US8598...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C21H22F3NO4/c1-14(15-2-8-18(9-3-15)28-19(23)24)25-12-10-21(11-13-26,29-20(25)27)16-4-6-17(22)7-5-16/h2-9,14,19,26H,10-13H2,1H3/t14-,21-/m0/s1
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n/an/a 2.46E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
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