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PubMed code 19209845

Compile data set for download or QSAR
Found 12 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))		BDBM50218786
PNG
(2-(4-(2-(2-cyclopentyl-5-((5,7-dimethyl-[1,2,4]tri...)
Show SMILES Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(c(F)c4)C(C)(C)C#N)(OC3=O)C3CCCC3)nc2n1
Show InChI InChI=1S/C30H34FN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3
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n/an/a 300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50293132
PNG
(2-(4-{2-[2-cyclopentyl-4-hydroxy-5-(imidazo[1,2-a]...)
Show SMILES CC(C)(C#N)c1ccc(CCC2(CC(=O)C(Cc3cn4ccccc4n3)C(=O)O2)C2CCCC2)cc1F
Show InChI InChI=1S/C30H32FN3O3/c1-29(2,19-32)24-11-10-20(15-25(24)31)12-13-30(21-7-3-4-8-21)17-26(35)23(28(36)37-30)16-22-18-34-14-6-5-9-27(34)33-22/h5-6,9-11,14-15,18,21,23H,3-4,7-8,12-13,16-17H2,1-2H3
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50293133
PNG
(2-(4-{2-[2-cyclopentyl-4-hydroxy-5-(3-methoxybenzy...)
Show SMILES COc1cccc(CC2C(=O)CC(CCc3ccc(c(F)c3)C(C)(C)C#N)(OC2=O)C2CCCC2)c1
Show InChI InChI=1S/C30H34FNO4/c1-29(2,19-32)25-12-11-20(17-26(25)31)13-14-30(22-8-4-5-9-22)18-27(33)24(28(34)36-30)16-21-7-6-10-23(15-21)35-3/h6-7,10-12,15,17,22,24H,4-5,8-9,13-14,16,18H2,1-3H3
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n/an/a 770n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50218791
PNG
(2-(2-chloro-4-(2-(2-cyclopentyl-5-((5,7-dimethyl-[...)
Show SMILES Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(c(Cl)c4)C(C)(C)C#N)(OC3=O)C3CCCC3)nc2n1
Show InChI InChI=1S/C30H34ClN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50293134
PNG
(2-[4-(2-{2-cyclopentyl-5-[(5,7-dimethyl[1,2,4]tria...)
Show SMILES CCC(CC)(C#N)c1ccc(CCC2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc1F
Show InChI InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50293135
PNG
(6-cyclopentyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-...)
Show SMILES Cc1cc(C)n2nc(CC3C(=O)CC(CCc4ccc(c(F)c4)C(C)(C)O)(OC3=O)C3CCCC3)nc2n1
Show InChI InChI=1S/C29H35FN4O4/c1-17-13-18(2)34-27(31-17)32-25(33-34)15-21-24(35)16-29(38-26(21)36,20-7-5-6-8-20)12-11-19-9-10-22(23(30)14-19)28(3,4)37/h9-10,13-14,20-21,37H,5-8,11-12,15-16H2,1-4H3
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50293131
PNG
((6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)e...)
Show SMILES CCc1cc(CC[C@@]2(CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)C2CCCC2)cc(CC)n1 |r|
Show InChI InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8

J Med Chem 52: 1255-8 (2010)


Article DOI: 10.1021/jm8014537
BindingDB Entry DOI: 10.7270/Q2SN0901
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%