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PubMed code 21550240

Compile data set for download or QSAR
Found 9 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 2C9


(Homo sapiens (Human))		BDBM50344584
PNG
(3-(4-(2-(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-i...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
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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 CYP2C9

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50344585
PNG
(3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50344584
PNG
(3-(4-(2-(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-i...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
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n/an/a 4.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50344585
PNG
(3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
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n/an/a 7.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50344584
PNG
(3-(4-(2-(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-i...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
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n/an/a 8.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50344585
PNG
(3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
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n/an/a 8.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50344584
PNG
(3-(4-(2-(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-i...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C33H35N3O5/c1-33(2,32(40)34-25-13-9-21(10-14-25)11-16-28(37)38)35-31(39)23-12-15-26-27(19-23)36(3)30(24-17-18-41-20-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
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n/an/a 9.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50344585
PNG
(3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
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n/an/a 1.66E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50344585
PNG
(3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/C34H36N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-21,23H,4-6,9-10H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b19-14+
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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 CYP1A2

Bioorg Med Chem Lett 21: 3658-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.059
BindingDB Entry DOI: 10.7270/Q279451X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%