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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
Cytochrome P450 3A4


(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>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))		BDBM107666
PNG
(US8575157, 230)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#C)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)[nH]c1 |r|
Show InChI InChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1
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n/an/a 6.00E+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 US8575157 (2013)


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


(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>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))		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))		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 1.10E+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))		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>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))		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))		BDBM107629
PNG
(US8575157, 81)
Show SMILES COCC(C)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C32H40N2O5/c1-23(21-38-5)20-33-17-15-27(19-29(33)35)26-13-11-25(12-14-26)24(2)34-18-16-32(39-30(34)36,22-31(3,4)37)28-9-7-6-8-10-28/h6-15,17,19,23-24,37H,16,18,20-22H2,1-5H3/t23?,24-,32-/m0/s1
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n/an/a 3.00E+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 2C19


(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>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))		BDBM107657
PNG
(US8575157, 32)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C28H31FN2O4/c1-19(20-5-7-21(8-6-20)22-9-14-25(32)30(4)17-22)31-16-15-28(35-26(31)33,18-27(2,3)34)23-10-12-24(29)13-11-23/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
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))		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 1.70E+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))		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 1.30E+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 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))		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 2.00E+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 3A4


(Homo sapiens (Human))		BDBM107603
PNG
(US8575157, 52)
Show SMILES CC[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(CC)c1 |r|
Show InChI InChI=1S/C30H36N2O4/c1-5-26(23-14-12-22(13-15-23)24-16-17-27(33)31(6-2)20-24)32-19-18-30(36-28(32)34,21-29(3,4)35)25-10-8-7-9-11-25/h7-17,20,26,35H,5-6,18-19,21H2,1-4H3/t26-,30-/m0/s1
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n/an/a 4.80E+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))		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>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))		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 4.80E+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))		BDBM107629
PNG
(US8575157, 81)
Show SMILES COCC(C)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C32H40N2O5/c1-23(21-38-5)20-33-17-15-27(19-29(33)35)26-13-11-25(12-14-26)24(2)34-18-16-32(39-30(34)36,22-31(3,4)37)28-9-7-6-8-10-28/h6-15,17,19,23-24,37H,16,18,20-22H2,1-5H3/t23?,24-,32-/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))		BDBM107633
PNG
(US8575157, 88)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1F)c1ccc(cc1)-c1ccn(C2CC2)c(=O)c1 |r|
Show InChI InChI=1S/C30H33FN2O4/c1-20(21-8-10-22(11-9-21)23-14-16-33(24-12-13-24)27(34)18-23)32-17-15-30(37-28(32)35,19-29(2,3)36)25-6-4-5-7-26(25)31/h4-11,14,16,18,20,24,36H,12-13,15,17,19H2,1-3H3/t20-,30-/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 2C9


(Homo sapiens (Human))		BDBM107611
PNG
(US8575157, 61)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc(C)c(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-20-17-24(18-30(5)26(20)32)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 4.00E+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))		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 4.10E+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))		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>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))		BDBM107630
PNG
(US8575157, 82)
Show SMILES CC(CO)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N2O5/c1-22(20-34)19-32-16-14-26(18-28(32)35)25-12-10-24(11-13-25)23(2)33-17-15-31(38-29(33)36,21-30(3,4)37)27-8-6-5-7-9-27/h5-14,16,18,22-23,34,37H,15,17,19-21H2,1-4H3/t22?,23-,31-/m0/s1
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n/an/a 4.80E+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 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))		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 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))		BDBM107666
PNG
(US8575157, 230)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#C)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)[nH]c1 |r|
Show InChI InChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1
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n/an/a 2.40E+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))		BDBM107628
PNG
(US8575157, 80)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(CC(C)(C)O)c(=O)c1 |r|
Show InChI InChI=1S/C31H38N2O5/c1-22(23-11-13-24(14-12-23)25-15-17-32(27(34)19-25)21-30(4,5)37)33-18-16-31(38-28(33)35,20-29(2,3)36)26-9-7-6-8-10-26/h6-15,17,19,22,36-37H,16,18,20-21H2,1-5H3/t22-,31-/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))		BDBM107629
PNG
(US8575157, 81)
Show SMILES COCC(C)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C32H40N2O5/c1-23(21-38-5)20-33-17-15-27(19-29(33)35)26-13-11-25(12-14-26)24(2)34-18-16-32(39-30(34)36,22-31(3,4)37)28-9-7-6-8-10-28/h6-15,17,19,23-24,37H,16,18,20-22H2,1-5H3/t23?,24-,32-/m0/s1
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n/an/a 1.20E+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))		BDBM107633
PNG
(US8575157, 88)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1F)c1ccc(cc1)-c1ccn(C2CC2)c(=O)c1 |r|
Show InChI InChI=1S/C30H33FN2O4/c1-20(21-8-10-22(11-9-21)23-14-16-33(24-12-13-24)27(34)18-23)32-17-15-30(37-28(32)35,19-29(2,3)36)25-6-4-5-7-26(25)31/h4-11,14,16,18,20,24,36H,12-13,15,17,19H2,1-3H3/t20-,30-/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 3A4


(Homo sapiens (Human))		BDBM107640
PNG
(US8575157, 3)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(c1)C1CC1 |r|
Show InChI InChI=1S/C30H34N2O4/c1-21(22-9-11-23(12-10-22)24-13-16-27(33)32(19-24)26-14-15-26)31-18-17-30(36-28(31)34,20-29(2,3)35)25-7-5-4-6-8-25/h4-13,16,19,21,26,35H,14-15,17-18,20H2,1-3H3/t21-,30-/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
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))		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>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))		BDBM107620
PNG
(US8575157, 70)
Show SMILES CCn1cc(cc(C)c1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H36N2O4/c1-6-31-19-25(18-21(2)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 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))		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 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))		BDBM107630
PNG
(US8575157, 82)
Show SMILES CC(CO)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N2O5/c1-22(20-34)19-32-16-14-26(18-28(32)35)25-12-10-24(11-13-25)23(2)33-17-15-31(38-29(33)36,21-30(3,4)37)27-8-6-5-7-9-27/h5-14,16,18,22-23,34,37H,15,17,19-21H2,1-4H3/t22?,23-,31-/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))		BDBM107631
PNG
(US8575157, 83)
Show SMILES COC(C)(C)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C32H40N2O5/c1-23(34-19-17-32(39-29(34)36,21-30(2,3)37)27-10-8-7-9-11-27)24-12-14-25(15-13-24)26-16-18-33(28(35)20-26)22-31(4,5)38-6/h7-16,18,20,23,37H,17,19,21-22H2,1-6H3/t23-,32-/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 2C9


(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 1.80E+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 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))		BDBM107653
PNG
(US8575157, 25)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(CCF)c(=O)c1 |r|
Show InChI InChI=1S/C29H33FN2O4/c1-21(22-9-11-23(12-10-22)24-13-16-31(18-15-30)26(33)19-24)32-17-14-29(36-27(32)34,20-28(2,3)35)25-7-5-4-6-8-25/h4-13,16,19,21,35H,14-15,17-18,20H2,1-3H3/t21-,29-/m0/s1
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n/an/a 3.00E+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))		BDBM107606
PNG
(US8575157, 55)
Show SMILES CC[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25,34H,5,16,18,20H2,1-4H3/t25-,29-/m0/s1
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n/an/a 2.90E+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))		BDBM107620
PNG
(US8575157, 70)
Show SMILES CCn1cc(cc(C)c1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H36N2O4/c1-6-31-19-25(18-21(2)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>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))		BDBM107666
PNG
(US8575157, 230)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#C)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)[nH]c1 |r|
Show InChI InChI=1S/C29H30N2O3/c1-5-28(3,4)20-29(25-9-7-6-8-10-25)17-18-31(27(33)34-29)21(2)22-11-13-23(14-12-22)24-15-16-26(32)30-19-24/h1,6-16,19,21H,17-18,20H2,2-4H3,(H,30,32)/t21-,29-/m0/s1
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n/an/a 1.70E+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 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))		BDBM107640
PNG
(US8575157, 3)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(c1)C1CC1 |r|
Show InChI InChI=1S/C30H34N2O4/c1-21(22-9-11-23(12-10-22)24-13-16-27(33)32(19-24)26-14-15-26)31-18-17-30(36-28(31)34,20-29(2,3)35)25-7-5-4-6-8-25/h4-13,16,19,21,26,35H,14-15,17-18,20H2,1-3H3/t21-,30-/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))		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))		BDBM107656
PNG
(US8575157, 30)
Show SMILES C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C27H30N2O4/c1-20(21-9-11-22(12-10-21)23-13-14-25(31)28(2)19-23)29-17-16-27(15-6-18-30,33-26(29)32)24-7-4-3-5-8-24/h3-5,7-14,19-20,30H,6,15-18H2,1-2H3/t20-,27+/m0/s1
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n/an/a 2.70E+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 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))		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>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))		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 1.40E+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))		BDBM107611
PNG
(US8575157, 61)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1cc(C)c(=O)n(C)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-20-17-24(18-30(5)26(20)32)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>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))		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
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))		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 1.70E+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 2C9-isoenzyme catalysed O-demethylation o...

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%