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PubMed code 19945870

Compile data set for download or QSAR
Found 10 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))		BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r|
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r|
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r|
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C19

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r|
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50305147
PNG
((R)-3-(4-(2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[...)
Show SMILES C[C@@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50305147
PNG
((R)-3-(4-(2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[...)
Show SMILES C[C@@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C19

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50305147
PNG
((R)-3-(4-(2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[...)
Show SMILES C[C@@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50305147
PNG
((R)-3-(4-(2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[...)
Show SMILES C[C@@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50158528
PNG
((S)-1-cyclohexyl-2-(furan-3-yl)-N-(2-(5-hydroxy-1H...)
Show SMILES Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4n(C5CCCCC5)c(nc4c3)-c3ccoc3)c3cscn3)c2c1 |r|
Show InChI InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50305147
PNG
((R)-3-(4-(2-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[...)
Show SMILES C[C@@H](NC(=O)c1ccc2n(C3CCCCC3)c(nc2c1)-c1ccoc1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9

Bioorg Med Chem Lett 20: 196-200 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.136
BindingDB Entry DOI: 10.7270/Q2TD9XFM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%