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Compile Data Set for Download or QSAR

Found 606 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A6'   
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 2A6


(Homo sapiens (Human))
BDBM50101990
PNG
(CHEMBL3188333)
Show SMILES CN(C)c1ccc(C=O)cc1
Show InChI InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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n/an/an/a 680n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/s2
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n/an/an/a 2.00E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50024210
PNG
(1H-indole-3-ethanamine | 2-(1H-indol-3-yl)ethanami...)
Show SMILES NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
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n/an/an/a 2.30E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
Show InChI InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/s2
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n/an/an/a 3.60E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 2 interaction as increase in absorbance 431 to 432 nm and decrease in 406 to 412 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50101991
PNG
(CHEBI:6750 | CHEMBL3526658)
Show SMILES C[C@@H]1CCc2c(C)coc2C1
Show InChI InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/s2
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n/an/an/a 4.50E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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n/an/an/a 6.20E+3n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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n/an/an/a 1.10E+4n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM109750
PNG
(US8609708, 19 β-Nicotyrine | US8609708, 19 be...)
Show SMILES Cn1cccc1-c1cccnc1
Show InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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n/an/an/a 7.10E+4n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/s2
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n/an/an/a 4.70E+5n/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499784
PNG
(CHEMBL3740902)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Show InChI InChI=1S/C23H14BrN3O3S/c1-13-2-4-14(5-3-13)21-16(11-28)10-27(26-21)23-25-19(12-31-23)18-9-15-8-17(24)6-7-20(15)30-22(18)29/h2-12H,1H3
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1.5n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499772
PNG
(CHEMBL3741757)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)cc(Br)c2oc1=O
Show InChI InChI=1S/C23H13Br2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
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1.70n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499773
PNG
(CHEMBL3739596)
Show SMILES COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(C)cc3)c(=O)oc12
Show InChI InChI=1S/C24H17N3O4S/c1-14-6-8-15(9-7-14)21-17(12-28)11-27(26-21)24-25-19(13-32-24)18-10-16-4-3-5-20(30-2)22(16)31-23(18)29/h3-13H,1-2H3
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1.90n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499774
PNG
(CHEMBL3742383)
Show SMILES Clc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI InChI=1S/C22H12ClN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
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2.60n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499783
PNG
(CHEMBL3742224)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Show InChI InChI=1S/C23H13Cl2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
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2.60n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499782
PNG
(CHEMBL3741819)
Show SMILES Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Show InChI InChI=1S/C22H10Cl3N3O3S/c23-14-3-1-11(2-4-14)19-13(9-29)8-28(27-19)22-26-18(10-32-22)16-6-12-5-15(24)7-17(25)20(12)31-21(16)30/h1-10H
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2.70n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499775
PNG
(CHEMBL3740871)
Show SMILES Clc1cc(Cl)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI InChI=1S/C22H11Cl2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
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3.10n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499780
PNG
(CHEMBL3740860)
Show SMILES COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(Cl)cc3)c(=O)oc12
Show InChI InChI=1S/C23H14ClN3O4S/c1-30-19-4-2-3-14-9-17(22(29)31-21(14)19)18-12-32-23(25-18)27-10-15(11-28)20(26-27)13-5-7-16(24)8-6-13/h2-12H,1H3
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3.30n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499776
PNG
(CHEMBL3740335)
Show SMILES Brc1cc(Br)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI InChI=1S/C22H11Br2N3O3S/c23-15-6-13-7-16(21(29)30-20(13)17(24)8-15)18-11-31-22(25-18)27-9-14(10-28)19(26-27)12-4-2-1-3-5-12/h1-11H
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3.40n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499777
PNG
(CHEMBL3740883)
Show SMILES O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2c(ccc3ccccc23)oc1=O
Show InChI InChI=1S/C26H15N3O3S/c30-14-18-13-29(28-24(18)17-7-2-1-3-8-17)26-27-22(15-33-26)21-12-20-19-9-5-4-6-16(19)10-11-23(20)32-25(21)31/h1-15H
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5.70n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499781
PNG
(CHEMBL3742302)
Show SMILES Brc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Show InChI InChI=1S/C22H12BrN3O3S/c23-16-6-7-19-14(8-16)9-17(21(28)29-19)18-12-30-22(24-18)26-10-15(11-27)20(25-26)13-4-2-1-3-5-13/h1-12H
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6n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50342656
PNG
(CHEMBL1770735 | benzo[b]thiophen-2-ylmethanamine)
Show SMILES NCc1cc2ccccc2s1
Show InChI InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
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10n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499786
PNG
(CHEMBL3740529)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C23H15N3O3S/c1-14-6-8-15(9-7-14)21-17(12-27)11-26(25-21)23-24-19(13-30-23)18-10-16-4-2-3-5-20(16)29-22(18)28/h2-13H,1H3
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11n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499779
PNG
(CHEMBL3739672)
Show SMILES Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Show InChI InChI=1S/C22H11BrClN3O3S/c23-15-3-6-19-13(7-15)8-17(21(29)30-19)18-11-31-22(25-18)27-9-14(10-28)20(26-27)12-1-4-16(24)5-2-12/h1-11H
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13n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499785
PNG
(CHEMBL3739579)
Show SMILES O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C22H13N3O3S/c26-12-16-11-25(24-20(16)14-6-2-1-3-7-14)22-23-18(13-29-22)17-10-15-8-4-5-9-19(15)28-21(17)27/h1-13H
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13n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens)
BDBM50499778
PNG
(CHEMBL3740695)
Show SMILES Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C22H11Cl2N3O3S/c23-15-3-1-12(2-4-15)20-14(10-28)9-27(26-20)22-25-18(11-31-22)17-8-13-7-16(24)5-6-19(13)30-21(17)29/h1-11H
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17n/an/an/an/an/an/an/an/a



National Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP2A6


Bioorg Med Chem Lett 25: 5797-803 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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20n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12345
PNG
(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Show SMILES NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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40n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037776
PNG
(CHEMBL3358193)
Show SMILES O=Cc1cc2ccncc2s1
Show InChI InChI=1S/C8H5NOS/c10-5-7-3-6-1-2-9-4-8(6)11-7/h1-5H
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60n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037779
PNG
(CHEMBL3358215)
Show SMILES O=Cc1ccc2occc2c1
Show InChI InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
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70n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037778
PNG
(CHEMBL3358192)
Show SMILES O=Cc1cc2cnccc2s1
Show InChI InChI=1S/C8H5NOS/c10-5-7-3-6-4-9-2-1-8(6)11-7/h1-5H
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70n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037782
PNG
(CHEMBL3358223)
Show SMILES O=Cc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C9H7NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-6,10H
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70n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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80 -42.1n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12348
PNG
(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Show SMILES NCC#Cc1cccnc1
Show InChI InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
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90n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037774
PNG
(CHEMBL3358194)
Show SMILES NCc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C9H8ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
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90n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12345
PNG
(CHEMBL178090 | US8609708, 2 | US8609708, 47 | [5-(...)
Show SMILES NCc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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100 -41.6n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...


J Med Chem 49: 6987-7001 (2006)


Article DOI: 10.1021/jm060519r
BindingDB Entry DOI: 10.7270/Q2513WF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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100n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037780
PNG
(CHEMBL3358216)
Show SMILES N#Cc1ccc2occc2c1
Show InChI InChI=1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
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100n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037716
PNG
(CHEMBL3358202)
Show SMILES O=Cc1cc2ccccc2s1
Show InChI InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
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130n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 10 mins by fluorescenc...


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158920
PNG
(3-(3-Methyl-1H-imidazol-4-yl)-pyridine | CHEMBL179...)
Show SMILES C[n+]1c[nH]cc1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-7-11-6-9(12)8-3-2-4-10-5-8/h2-7H,1H3/p+1
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130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/s2
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130n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158922
PNG
(3-(4-Methyl-imidazol-1-yl)-pyridine | CHEMBL178781)
Show SMILES Cc1cn(cn1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-8-6-12(7-11-8)9-3-2-4-10-5-9/h2-7H,1H3
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170n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158946
PNG
(3-Methyl-5-(4-methyl-thiophen-3-yl)-pyridine | CHE...)
Show SMILES Cc1cscc1-c1cncc(C)c1
Show InChI InChI=1S/C11H11NS/c1-8-3-10(5-12-4-8)11-7-13-6-9(11)2/h3-7H,1-2H3
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170n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12343
PNG
(CHEMBL369285 | US8609708, 9 | methyl({[5-(pyridin-...)
Show SMILES CNCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C11H12N2S/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
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180n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037724
PNG
(CHEMBL3358196)
Show SMILES NCc1csc2ccc(Br)cc12
Show InChI InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
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200n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037780
PNG
(CHEMBL3358216)
Show SMILES N#Cc1ccc2occc2c1
Show InChI InChI=1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
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200n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12354
PNG
(2-fluoro-5-(3-methylthiophen-2-yl)pyridine | CHEMB...)
Show SMILES Cc1ccsc1-c1ccc(F)nc1
Show InChI InChI=1S/C10H8FNS/c1-7-4-5-13-10(7)8-2-3-9(11)12-6-8/h2-6H,1H3
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210n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM12355
PNG
(3-(thiophen-3-yl)pyridine | CHEMBL361153 | US86097...)
Show SMILES c1cc(cs1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-2-8(6-10-4-1)9-3-5-11-7-9/h1-7H
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220n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158914
PNG
(3-(1-Benzyl-1H-imidazol-4-yl)-pyridine | CHEMBL178...)
Show SMILES C(c1ccccc1)n1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C15H13N3/c1-2-5-13(6-3-1)10-18-11-15(17-12-18)14-7-4-8-16-9-14/h1-9,11-12H,10H2
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230n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50158923
PNG
(5-Pyridin-3-yl-thiophene-2-carbaldehyde oxime | CH...)
Show SMILES O=NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H8N2OS/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-6H,7H2
PDB
MMDB

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UniChem

Patents


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Article
PubMed
240n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
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