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PubMed code 18052318

Compile data set for download or QSAR
Found 30 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 2D6


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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n/an/a 4.10E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50228552
PNG
(4-(2-oxo-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)pi...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H30N4O3/c27-19-21-5-7-22(8-6-21)26(32)29-16-17-30(25(31)20-29)23-9-11-24(12-10-23)33-18-4-15-28-13-2-1-3-14-28/h5-12H,1-4,13-18,20H2
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n/an/a 7.70E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzloxyquinolone substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using diethoxyfluorescein substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228552
PNG
(4-(2-oxo-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)pi...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H30N4O3/c27-19-21-5-7-22(8-6-21)26(32)29-16-17-30(25(31)20-29)23-9-11-24(12-10-23)33-18-4-15-28-13-2-1-3-14-28/h5-12H,1-4,13-18,20H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50228552
PNG
(4-(2-oxo-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)pi...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H30N4O3/c27-19-21-5-7-22(8-6-21)26(32)29-16-17-30(25(31)20-29)23-9-11-24(12-10-23)33-18-4-15-28-13-2-1-3-14-28/h5-12H,1-4,13-18,20H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using diethoxyfluorescein substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzloxyquinolone substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50228552
PNG
(4-(2-oxo-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)pi...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H30N4O3/c27-19-21-5-7-22(8-6-21)26(32)29-16-17-30(25(31)20-29)23-9-11-24(12-10-23)33-18-4-15-28-13-2-1-3-14-28/h5-12H,1-4,13-18,20H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using diethoxyfluorescein substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50228553
PNG
(4-(1-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-2-o...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OC2CCN(CC2)C2CCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H30N4O3/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22/h4-11,22,25H,1-3,12-17,19H2
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzloxyquinolone substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50228552
PNG
(4-(2-oxo-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)pi...)
Show SMILES O=C(N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H30N4O3/c27-19-21-5-7-22(8-6-21)26(32)29-16-17-30(25(31)20-29)23-9-11-24(12-10-23)33-18-4-15-28-13-2-1-3-14-28/h5-12H,1-4,13-18,20H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin substrate

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50228550
PNG
((R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrro...)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1F
Show InChI InChI=1S/C25H29F2N3O3/c1-18-4-2-11-28(18)12-3-15-33-21-8-6-20(7-9-21)30-14-13-29(17-24(30)31)25(32)22-10-5-19(26)16-23(22)27/h5-10,16,18H,2-4,11-15,17H2,1H3/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50411492
PNG
(CHEMBL394144)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H30FN3O3/c1-19-4-2-13-27(19)14-3-17-32-23-11-9-22(10-12-23)29-16-15-28(18-24(29)30)25(31)20-5-7-21(26)8-6-20/h5-12,19H,2-4,13-18H2,1H3/t19-/m1/s1
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n/an/an/a>251n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced longitudinal smooth muscle contraction

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)		BDBM50411492
PNG
(CHEMBL394144)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H30FN3O3/c1-19-4-2-13-27(19)14-3-17-32-23-11-9-22(10-12-23)29-16-15-28(18-24(29)30)25(31)20-5-7-21(26)8-6-20/h5-12,19H,2-4,13-18H2,1H3/t19-/m1/s1
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n/an/an/a 2n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-methyl histamine induced longitudinal smooth muscle co...

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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n/an/an/a>1.00E+3n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced longitudinal smooth muscle contraction

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))		BDBM50411494
PNG
(CHEMBL429458)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C24H28FN3O3/c25-20-6-4-19(5-7-20)24(30)27-15-16-28(23(29)18-27)21-8-10-22(11-9-21)31-17-3-14-26-12-1-2-13-26/h4-11H,1-3,12-18H2
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n/an/an/a>1.00E+3n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced longitudinal smooth muscle contraction

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)		BDBM50411494
PNG
(CHEMBL429458)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C24H28FN3O3/c25-20-6-4-19(5-7-20)24(30)27-15-16-28(23(29)18-27)21-8-10-22(11-9-21)31-17-3-14-26-12-1-2-13-26/h4-11H,1-3,12-18H2
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n/an/an/a 1.26n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-methyl histamine induced longitudinal smooth muscle co...

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)		BDBM50228551
PNG
(4-(4-fluoro-benzoyl)-1-[4-(3-piperidin-1-yl-propox...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H30FN3O3/c26-21-7-5-20(6-8-21)25(31)28-16-17-29(24(30)19-28)22-9-11-23(12-10-22)32-18-4-15-27-13-2-1-3-14-27/h5-12H,1-4,13-19H2
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n/an/an/a 3.98n/an/an/an/an/a



GlaxoSmithKline Medicines REsearch Centre

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-methyl histamine induced longitudinal smooth muscle co...

J Med Chem 50: 6706-17 (2007)


Article DOI: 10.1021/jm0708228
BindingDB Entry DOI: 10.7270/Q2H41S9K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%