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Patent code US8575157

Compile Data Set for Download or QSAR

Found 341 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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107580
PNG
(US8575157, 8)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)NC(C)=O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C30H35N3O4/c1-21(23-11-13-24(14-12-23)25-15-16-27(35)32(5)19-25)33-18-17-30(37-28(33)36,26-9-7-6-8-10-26)20-29(3,4)31-22(2)34/h6-16,19,21H,17-18,20H2,1-5H3,(H,31,34)/t21-,30-/m0/s1
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n/an/a 18.3n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107650
PNG
(US8575157, 21)
Show SMILES C[C@H](N1CC[C@@](C[C@](C)(O)CO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C28H32N2O5/c1-20(21-9-11-22(12-10-21)23-13-15-29(3)25(32)17-23)30-16-14-28(35-26(30)33,18-27(2,34)19-31)24-7-5-4-6-8-24/h4-13,15,17,20,31,34H,14,16,18-19H2,1-3H3/t20-,27-,28-/m0/s1
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n/an/a 3.89n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107650
PNG
(US8575157, 21)
Show SMILES C[C@H](N1CC[C@@](C[C@](C)(O)CO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C28H32N2O5/c1-20(21-9-11-22(12-10-21)23-13-15-29(3)25(32)17-23)30-16-14-28(35-26(30)33,18-27(2,34)19-31)24-7-5-4-6-8-24/h4-13,15,17,20,31,34H,14,16,18-19H2,1-3H3/t20-,27-,28-/m0/s1
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n/an/a 7.21n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107651
PNG
(US8575157, 22)
Show SMILES COC[C@@](C)(O)C[C@@]1(CCN([C@@H](C)c2ccc(cc2)-c2ccn(C)c(=O)c2)C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C29H34N2O5/c1-21(22-10-12-23(13-11-22)24-14-16-30(3)26(32)18-24)31-17-15-29(36-27(31)33,19-28(2,34)20-35-4)25-8-6-5-7-9-25/h5-14,16,18,21,34H,15,17,19-20H2,1-4H3/t21-,28-,29-/m0/s1
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n/an/a 14.9n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107587
PNG
(US8575157, 24)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1cccc(F)c1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-8-10-21(11-9-20)22-12-13-25(32)30(4)17-22)31-15-14-28(35-26(31)33,18-27(2,3)34)23-6-5-7-24(29)16-23/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1
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n/an/a 3.70n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107588
PNG
(US8575157, 26)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1F)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-9-11-21(12-10-20)22-13-15-30(4)25(32)17-22)31-16-14-28(35-26(31)33,18-27(2,3)34)23-7-5-6-8-24(23)29/h5-13,15,17,19,34H,14,16,18H2,1-4H3/t19-,28-/m0/s1
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n/an/a 1.49n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107661
PNG
(US8575157, 37)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(31)29(4)18-23)30-17-16-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-15,18,20,33H,16-17,19H2,1-4H3/t20-,28-/m0/s1
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n/an/a 1.67n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107598
PNG
(US8575157, 45)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc[nH]c(=O)c1 |r|
Show InChI InChI=1S/C26H28N2O4/c1-19(20-8-10-21(11-9-20)22-12-15-27-24(30)18-22)28-16-14-26(13-5-17-29,32-25(28)31)23-6-3-2-4-7-23/h2-4,6-12,15,18-19,29H,5,13-14,16-17H2,1H3,(H,27,30)/t19-,26+/m0/s1
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n/an/a 1.58n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107604
PNG
(US8575157, 53)
Show SMILES CCn1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-30-19-24(15-16-26(30)32)23-13-11-22(12-14-23)21(2)31-18-17-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-16,19,21,34H,5,17-18,20H2,1-4H3/t21-,29-/m0/s1
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n/an/a 1.35n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107605
PNG
(US8575157, 54)
Show SMILES CC[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-16-26(32)30(4)19-23)31-18-17-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-16,19,25,34H,5,17-18,20H2,1-4H3/t25-,29-/m0/s1
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n/an/a 2.40n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107609
PNG
(US8575157, 58)
Show SMILES CC[C@H](N1CC[C@@](CC)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C27H30N2O3/c1-4-24(21-13-11-20(12-14-21)22-15-17-28(3)25(30)19-22)29-18-16-27(5-2,32-26(29)31)23-9-7-6-8-10-23/h6-15,17,19,24H,4-5,16,18H2,1-3H3/t24-,27+/m0/s1
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n/an/a 0.870n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107621
PNG
(US8575157, 72)
Show SMILES CCn1c(C)cc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H36N2O4/c1-6-31-21(2)18-25(19-27(31)33)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)34,20-29(4,5)35)26-10-8-7-9-11-26/h7-15,18-19,22,35H,6,16-17,20H2,1-5H3/t22-,30-/m0/s1
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n/an/a 4.04n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107668
PNG
(US8575157, 84)
Show SMILES CC(C)[C@]1(CCC(C)(C)O)CCN([C@@H](C)c2ccc(cc2)-c2ccn(C)c(=O)c2)C(=O)O1 |r|
Show InChI InChI=1S/C26H36N2O4/c1-18(2)26(13-12-25(4,5)31)14-16-28(24(30)32-26)19(3)20-7-9-21(10-8-20)22-11-15-27(6)23(29)17-22/h7-11,15,17-19,31H,12-14,16H2,1-6H3/t19-,26-/m0/s1
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n/an/a>100n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107639
PNG
(US8575157, 95)
Show SMILES C[C@H](N1CCC(CC(C)(C)O)(OC1=O)C1CC(F)(F)C1)c1ccc(cc1)-c1ccn(C2CC2)c(=O)c1 |r|
Show InChI InChI=1S/C28H34F2N2O4/c1-18(19-4-6-20(7-5-19)21-10-12-32(23-8-9-23)24(33)14-21)31-13-11-27(36-25(31)34,17-26(2,3)35)22-15-28(29,30)16-22/h4-7,10,12,14,18,22-23,35H,8-9,11,13,15-17H2,1-3H3/t18-,27?/m0/s1
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n/an/a>100n/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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
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 |r|
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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107582
PNG
(US8575157, 10)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)NS(C)(=O)=O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)[nH]c1 |r|
Show InChI InChI=1S/C28H33N3O5S/c1-20(21-10-12-22(13-11-21)23-14-15-25(32)29-18-23)31-17-16-28(36-26(31)33,24-8-6-5-7-9-24)19-27(2,3)30-37(4,34)35/h5-15,18,20,30H,16-17,19H2,1-4H3,(H,29,32)/t20-,28-/m0/s1
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n/an/a 13.1n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107583
PNG
(US8575157, 11)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)NS(C)(=O)=O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H35N3O5S/c1-21(22-11-13-23(14-12-22)24-15-16-26(33)31(4)19-24)32-18-17-29(37-27(32)34,25-9-7-6-8-10-25)20-28(2,3)30-38(5,35)36/h6-16,19,21,30H,17-18,20H2,1-5H3/t21-,29-/m0/s1
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n/an/a 13.5n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107585
PNG
(US8575157, 14)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc[nH]c(=O)c1 |r|
Show InChI InChI=1S/C28H29N3O3/c1-20(21-9-11-22(12-10-21)23-13-15-30-25(32)17-23)31-16-14-28(34-26(31)33,18-27(2,3)19-29)24-7-5-4-6-8-24/h4-13,15,17,20H,14,16,18H2,1-3H3,(H,30,32)/t20-,28-/m0/s1
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n/an/a 2.88n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107649
PNG
(US8575157, 20)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(CCO)c(=O)c1 |r|
Show InChI InChI=1S/C29H34N2O5/c1-21(22-9-11-23(12-10-22)24-13-15-30(17-18-32)26(33)19-24)31-16-14-29(36-27(31)34,20-28(2,3)35)25-7-5-4-6-8-25/h4-13,15,19,21,32,35H,14,16-18,20H2,1-3H3/t21-,29-/m0/s1
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n/an/a 7.61n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107651
PNG
(US8575157, 22)
Show SMILES COC[C@@](C)(O)C[C@@]1(CCN([C@@H](C)c2ccc(cc2)-c2ccn(C)c(=O)c2)C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C29H34N2O5/c1-21(22-10-12-23(13-11-22)24-14-16-30(3)26(32)18-24)31-17-15-29(36-27(31)33,19-28(2,34)20-35-4)25-8-6-5-7-9-25/h5-14,16,18,21,34H,15,17,19-20H2,1-4H3/t21-,28-,29-/m0/s1
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n/an/a 75.9n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107655
PNG
(US8575157, 29)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)[nH]c1 |r|
Show InChI InChI=1S/C26H28N2O4/c1-19(20-8-10-21(11-9-20)22-12-13-24(30)27-18-22)28-16-15-26(14-5-17-29,32-25(28)31)23-6-3-2-4-7-23/h2-4,6-13,18-19,29H,5,14-17H2,1H3,(H,27,30)/t19-,26+/m0/s1
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n/an/a 2.76n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107658
PNG
(US8575157, 33)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C27H29FN2O4/c1-19(20-4-6-21(7-5-20)22-8-13-25(32)29(2)18-22)30-16-15-27(14-3-17-31,34-26(30)33)23-9-11-24(28)12-10-23/h4-13,18-19,31H,3,14-17H2,1-2H3/t19-,27+/m0/s1
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n/an/a 3.69n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107595
PNG
(US8575157, 41)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc[nH]c1=O |r|
Show InChI InChI=1S/C26H27FN2O4/c1-18(19-5-7-20(8-6-19)23-4-2-15-28-24(23)31)29-16-14-26(13-3-17-30,33-25(29)32)21-9-11-22(27)12-10-21/h2,4-12,15,18,30H,3,13-14,16-17H2,1H3,(H,28,31)/t18-,26+/m0/s1
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n/an/a 38.1n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107597
PNG
(US8575157, 44)
Show SMILES CC[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H32N2O4/c1-3-25(22-12-10-21(11-13-22)23-14-15-26(32)29(2)20-23)30-18-17-28(16-7-19-31,34-27(30)33)24-8-5-4-6-9-24/h4-6,8-15,20,25,31H,3,7,16-19H2,1-2H3/t25-,28+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107601
PNG
(US8575157, 50)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H31N3O3/c1-21(22-10-12-23(13-11-22)24-14-16-31(4)26(33)18-24)32-17-15-29(35-27(32)34,19-28(2,3)20-30)25-8-6-5-7-9-25/h5-14,16,18,21H,15,17,19H2,1-4H3/t21-,29-/m0/s1
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n/an/a 1.97n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107610
PNG
(US8575157, 60)
Show SMILES CC[C@H](N1CC[C@@](CC)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(c1)C(C)C |r|
Show InChI InChI=1S/C29H34N2O3/c1-5-26(30-19-18-29(6-2,34-28(30)33)25-10-8-7-9-11-25)23-14-12-22(13-15-23)24-16-17-27(32)31(20-24)21(3)4/h7-17,20-21,26H,5-6,18-19H2,1-4H3/t26-,29+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107481
PNG
(US8575157, 189 | US8592410, Comparator 1 | US85981...)
Show SMILES OCC[C@@]1(CCN(C(=O)O1)c1cccc(c1)-c1ccc(F)cc1F)c1ccccc1 |r|
Show InChI InChI=1S/C24H21F2NO3/c25-19-9-10-21(22(26)16-19)17-5-4-8-20(15-17)27-13-11-24(12-14-28,30-23(27)29)18-6-2-1-3-7-18/h1-10,15-16,28H,11-14H2/t24-/m0/s1
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n/an/a 12.0n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM107483
PNG
(US8575157, 192 | US8592410, Comparator 4 | US85981...)
Show SMILES OCC[C@@]1(CCN(C(=O)O1)c1cccc(n1)-c1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H21FN2O3/c24-19-11-9-17(10-12-19)20-7-4-8-21(25-20)26-15-13-23(14-16-27,29-22(26)28)18-5-2-1-3-6-18/h1-12,27H,13-16H2/t23-/m0/s1
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n/an/a 15.2n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107641
PNG
(US8575157, 4)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(c1)C(F)F |r|
Show InChI InChI=1S/C28H30F2N2O4/c1-19(20-9-11-21(12-10-20)22-13-14-24(33)32(17-22)25(29)30)31-16-15-28(36-26(31)34,18-27(2,3)35)23-7-5-4-6-8-23/h4-14,17,19,25,35H,15-16,18H2,1-3H3/t19-,28-/m0/s1
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n/an/a 2.10E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107585
PNG
(US8575157, 14)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc[nH]c(=O)c1 |r|
Show InChI InChI=1S/C28H29N3O3/c1-20(21-9-11-22(12-10-21)23-13-15-30-25(32)17-23)31-16-14-28(34-26(31)33,18-27(2,3)19-29)24-7-5-4-6-8-24/h4-13,15,17,20H,14,16,18H2,1-3H3,(H,30,32)/t20-,28-/m0/s1
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n/an/a 2.50E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107652
PNG
(US8575157, 23)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1F)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-9-11-21(12-10-20)22-13-14-25(32)30(4)17-22)31-16-15-28(35-26(31)33,18-27(2,3)34)23-7-5-6-8-24(23)29/h5-14,17,19,34H,15-16,18H2,1-4H3/t19-,28-/m0/s1
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n/an/a>5.00E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107600
PNG
(US8575157, 49)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H31N3O3/c1-21(22-10-12-23(13-11-22)24-14-15-26(33)31(4)18-24)32-17-16-29(35-27(32)34,19-28(2,3)20-30)25-8-6-5-7-9-25/h5-15,18,21H,16-17,19H2,1-4H3/t21-,29-/m0/s1
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n/an/a 3.20E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107615
PNG
(US8575157, 65)
Show SMILES CCn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-30-17-15-24(19-26(30)32)23-13-11-22(12-14-23)21(2)31-18-16-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-15,17,19,21,34H,5,16,18,20H2,1-4H3/t21-,29-/m0/s1
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n/an/a>5.00E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107617
PNG
(US8575157, 67)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(CC(F)(F)F)c1 |r|
Show InChI InChI=1S/C29H31F3N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(35)33(17-23)19-29(30,31)32)34-16-15-28(38-26(34)36,18-27(2,3)37)24-7-5-4-6-8-24/h4-14,17,20,37H,15-16,18-19H2,1-3H3/t20-,28-/m0/s1
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n/an/a 2.80E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107619
PNG
(US8575157, 69)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H30FN3O3/c1-20(21-5-7-22(8-6-21)23-9-14-26(34)32(4)17-23)33-16-15-29(36-27(33)35,18-28(2,3)19-31)24-10-12-25(30)13-11-24/h5-14,17,20H,15-16,18H2,1-4H3/t20-,29-/m0/s1
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n/an/a 2.30E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107626
PNG
(US8575157, 78)
Show SMILES COC[C@@]1(CCN([C@@H](C)c2ccc(cc2)-c2ccn(C)c(=O)c2)C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C26H28N2O4/c1-19(20-9-11-21(12-10-20)22-13-15-27(2)24(29)17-22)28-16-14-26(18-31-3,32-25(28)30)23-7-5-4-6-8-23/h4-13,15,17,19H,14,16,18H2,1-3H3/t19-,26-/m0/s1
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n/an/a 4.70E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM107627
PNG
(US8575157, 79)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc(=O)n(C)cc1F |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-10-12-21(13-11-20)23-16-25(32)30(4)17-24(23)29)31-15-14-28(35-26(31)33,18-27(2,3)34)22-8-6-5-7-9-22/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1
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US Patent
n/an/a>5.00E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM107661
PNG
(US8575157, 37)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(31)29(4)18-23)30-17-16-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-15,18,20,33H,16-17,19H2,1-4H3/t20-,28-/m0/s1
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n/an/a 4.30E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM107594
PNG
(US8575157, 40)
Show SMILES CC[C@H](N1CC[C@@](CCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C27H30N2O4/c1-3-24(21-11-9-20(10-12-21)22-13-14-25(31)28(2)19-22)29-17-15-27(16-18-30,33-26(29)32)23-7-5-4-6-8-23/h4-14,19,24,30H,3,15-18H2,1-2H3/t24-,27-/m0/s1
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n/an/a>5.00E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM107614
PNG
(US8575157, 64)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc(C)n(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-20-17-24(18-26(32)30(20)5)23-13-11-22(12-14-23)21(2)31-16-15-29(35-27(31)33,19-28(3,4)34)25-9-7-6-8-10-25/h6-14,17-18,21,34H,15-16,19H2,1-5H3/t21-,29-/m0/s1
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n/an/a 3.30E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM107623
PNG
(US8575157, 75)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C2CC2)c(=O)c1 |r|
Show InChI InChI=1S/C30H34N2O4/c1-21(22-9-11-23(12-10-22)24-15-17-32(26-13-14-26)27(33)19-24)31-18-16-30(36-28(31)34,20-29(2,3)35)25-7-5-4-6-8-25/h4-12,15,17,19,21,26,35H,13-14,16,18,20H2,1-3H3/t21-,30-/m0/s1
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n/an/a 1.90E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM107624
PNG
(US8575157, 76)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(CC2CC2)c1 |r|
Show InChI InChI=1S/C31H36N2O4/c1-22(24-11-13-25(14-12-24)26-15-16-28(34)32(20-26)19-23-9-10-23)33-18-17-31(37-29(33)35,21-30(2,3)36)27-7-5-4-6-8-27/h4-8,11-16,20,22-23,36H,9-10,17-19,21H2,1-3H3/t22-,31-/m0/s1
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n/an/a 4.00E+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 US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107641
PNG
(US8575157, 4)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(c1)C(F)F |r|
Show InChI InChI=1S/C28H30F2N2O4/c1-19(20-9-11-21(12-10-20)22-13-14-24(33)32(17-22)25(29)30)31-16-15-28(36-26(31)34,18-27(2,3)35)23-7-5-4-6-8-23/h4-14,17,19,25,35H,15-16,18H2,1-3H3/t19-,28-/m0/s1
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n/an/a 2.20E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107652
PNG
(US8575157, 23)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1F)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-9-11-21(12-10-20)22-13-14-25(32)30(4)17-22)31-16-15-28(35-26(31)33,18-27(2,3)34)23-7-5-6-8-24(23)29/h5-14,17,19,34H,15-16,18H2,1-4H3/t19-,28-/m0/s1
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n/an/a 4.40E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107604
PNG
(US8575157, 53)
Show SMILES CCn1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-30-19-24(15-16-26(30)32)23-13-11-22(12-14-23)21(2)31-18-17-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-16,19,21,34H,5,17-18,20H2,1-4H3/t21-,29-/m0/s1
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n/an/a>5.00E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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n/an/a 3.70E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107612
PNG
(US8575157, 62)
Show SMILES CCn1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H33FN2O4/c1-5-31-18-23(10-15-26(31)33)22-8-6-21(7-9-22)20(2)32-17-16-29(36-27(32)34,19-28(3,4)35)24-11-13-25(30)14-12-24/h6-15,18,20,35H,5,16-17,19H2,1-4H3/t20-,29-/m0/s1
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n/an/a 3.80E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107624
PNG
(US8575157, 76)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(CC2CC2)c1 |r|
Show InChI InChI=1S/C31H36N2O4/c1-22(24-11-13-25(14-12-24)26-15-16-28(34)32(20-26)19-23-9-10-23)33-18-17-31(37-29(33)35,21-30(2,3)36)27-7-5-4-6-8-27/h4-8,11-16,20,22-23,36H,9-10,17-19,21H2,1-3H3/t22-,31-/m0/s1
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n/an/a 9.00E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107625
PNG
(US8575157, 77)
Show SMILES COC[C@@]1(CCN([C@@H](C)c2ccc(cc2)-c2ccc(=O)n(C)c2)C(=O)O1)c1ccccc1 |r|
Show InChI InChI=1S/C26H28N2O4/c1-19(20-9-11-21(12-10-20)22-13-14-24(29)27(2)17-22)28-16-15-26(18-31-3,32-25(28)30)23-7-5-4-6-8-23/h4-14,17,19H,15-16,18H2,1-3H3/t19-,26-/m0/s1
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n/an/a 3.40E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM107627
PNG
(US8575157, 79)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc(=O)n(C)cc1F |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-10-12-21(13-11-20)23-16-25(32)30(4)17-24(23)29)31-15-14-28(35-26(31)33,18-27(2,3)34)22-8-6-5-7-9-22/h5-13,16-17,19,34H,14-15,18H2,1-4H3/t19-,28-/m0/s1
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n/an/a>5.00E+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 2C19-isoenzyme catalysed N-demethylation ...

US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 341 total )  |  Next  |  Last  >>
* indicates data uncertainty>20%