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PubMed code 23896611

Compile data set for download or QSAR
Found 16 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 2C8


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 120n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 220n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 2.31E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 2.43E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 2.54E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 3.14E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 3.46E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 4.33E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 1.22E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 1.38E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS analysis

Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%