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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'wittekindt' and Initial = 'c'   
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))
BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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2.90E+4n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation activity by double reciprocal plot analysis in prese...


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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n/an/a 50n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
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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n/an/a 100n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358752
PNG
(CHEMBL1922273)
Show SMILES NCc1csc2ccccc12
Show InChI InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
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n/an/a 200n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159272
PNG
(2-Bromo-naphthalene | 2-bromonaphthalene | CHEMBL1...)
Show SMILES Brc1ccc2ccccc2c1
Show InChI InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
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n/an/a 550n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358745
PNG
(CHEMBL1922274)
Show SMILES NCc1ccc2sccc2c1
Show InChI InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
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n/an/a 600n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159270
PNG
(2-Fluoro-naphthalene | 2-fluoronaphthalene | CHEMB...)
Show SMILES Fc1ccc2ccccc2c1
Show InChI InChI=1S/C10H7F/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
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PubMed
n/an/a 670n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159263
PNG
(1,4-dichlorobenzene | CHEMBL190982 | PARA | PDCB |...)
Show SMILES Clc1ccc(Cl)cc1
Show InChI InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50359740
PNG
(CHEMBL1928092)
Show SMILES COc1ccc(cc1OC)-c1sc(\N=C\c2ccc(cc2)N(C)CCC#N)c(C#N)c1C
Show InChI InChI=1S/C25H24N4O2S/c1-17-21(15-27)25(32-24(17)19-8-11-22(30-3)23(14-19)31-4)28-16-18-6-9-20(10-7-18)29(2)13-5-12-26/h6-11,14,16H,5,13H2,1-4H3/b28-16+
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


Eur J Med Chem 47: 270-7 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.053
BindingDB Entry DOI: 10.7270/Q2VQ333B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50359740
PNG
(CHEMBL1928092)
Show SMILES COc1ccc(cc1OC)-c1sc(\N=C\c2ccc(cc2)N(C)CCC#N)c(C#N)c1C
Show InChI InChI=1S/C25H24N4O2S/c1-17-21(15-27)25(32-24(17)19-8-11-22(30-3)23(14-19)31-4)28-16-18-6-9-20(10-7-18)29(2)13-5-12-26/h6-11,14,16H,5,13H2,1-4H3/b28-16+
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 47: 270-7 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.053
BindingDB Entry DOI: 10.7270/Q2VQ333B
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50359741
PNG
(CHEMBL1928095)
Show SMILES COc1ccc(cc1OC)-c1sc(\N=C\c2ccc(cc2)-c2ccccc2)c(C#N)c1C
Show InChI InChI=1S/C27H22N2O2S/c1-18-23(16-28)27(32-26(18)22-13-14-24(30-2)25(15-22)31-3)29-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,17H,1-3H3/b29-17+
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 47: 270-7 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.053
BindingDB Entry DOI: 10.7270/Q2VQ333B
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159240
PNG
(2,7-DMN | 2,7-dimethylnaphthalene | CHEMBL195036)
Show SMILES Cc1ccc2ccc(C)cc2c1
Show InChI InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358752
PNG
(CHEMBL1922273)
Show SMILES NCc1csc2ccccc12
Show InChI InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50358745
PNG
(CHEMBL1922274)
Show SMILES NCc1ccc2sccc2c1
Show InChI InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader


Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159240
PNG
(2,7-DMN | 2,7-dimethylnaphthalene | CHEMBL195036)
Show SMILES Cc1ccc2ccc(C)cc2c1
Show InChI InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159257
PNG
(2,6-DMN | 2,6-Dimethylnaphthalene | CHEMBL194983)
Show SMILES Cc1ccc2cc(C)ccc2c1
Show InChI InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159245
PNG
(1,4-dibromobenzene | CHEMBL195407 | p-bromophenyl ...)
Show SMILES Brc1ccc(Br)cc1
Show InChI InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50359741
PNG
(CHEMBL1928095)
Show SMILES COc1ccc(cc1OC)-c1sc(\N=C\c2ccc(cc2)-c2ccccc2)c(C#N)c1C
Show InChI InChI=1S/C27H22N2O2S/c1-18-23(16-28)27(32-26(18)22-13-14-24(30-2)25(15-22)31-3)29-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,17H,1-3H3/b29-17+
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


Eur J Med Chem 47: 270-7 (2012)


Article DOI: 10.1016/j.ejmech.2011.10.053
BindingDB Entry DOI: 10.7270/Q2VQ333B
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50159269
PNG
(1,4-Dichloro-naphthalene | 1,4-dichloronaphthalene...)
Show SMILES Clc1ccc(Cl)c2ccccc12
Show InChI InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159241
PNG
(2-methylnaphthalene | CHEMBL195895 | beta-Methylna...)
Show SMILES Cc1ccc2ccccc2c1
Show InChI InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50159255
PNG
(2,4-Dimethyl-quinoline | 2,4-dimethylquinoline | C...)
Show SMILES Cc1cc(C)c2ccccc2n1
Show InChI InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159251
PNG
(1,5-Dichloro-naphthalene | 1,5-dichloronaphthalene...)
Show SMILES Clc1cccc2c(Cl)cccc12
Show InChI InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159269
PNG
(1,4-Dichloro-naphthalene | 1,4-dichloronaphthalene...)
Show SMILES Clc1ccc(Cl)c2ccccc12
Show InChI InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159272
PNG
(2-Bromo-naphthalene | 2-bromonaphthalene | CHEMBL1...)
Show SMILES Brc1ccc2ccccc2c1
Show InChI InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159251
PNG
(1,5-Dichloro-naphthalene | 1,5-dichloronaphthalene...)
Show SMILES Clc1cccc2c(Cl)cccc12
Show InChI InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50005246
PNG
(1-Phenylpropan-2-amin | 1-phenyl-2-aminopropane | ...)
Show SMILES CC(N)Cc1ccccc1
Show InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
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n/an/a 2.85E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM23450
PNG
(1-Naphthalenol | 1-Naphthol | CHEMBL122617 | Napht...)
Show SMILES Oc1cccc2ccccc12
Show InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM60953
PNG
(BDBM50139371 | benzaldehyde)
Show SMILES O=Cc1ccccc1
Show InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
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n/an/a 3.28E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50159273
PNG
(2,6-Dimethyl-quinoline | 2,6-dimethylquinoline | C...)
Show SMILES Cc1ccc2nc(C)ccc2c1
Show InChI InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50005246
PNG
(1-Phenylpropan-2-amin | 1-phenyl-2-aminopropane | ...)
Show SMILES CC(N)Cc1ccccc1
Show InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50167996
PNG
(1,4-DMN | 1,4-dimethylnaphthalene | CHEMBL362076)
Show SMILES Cc1ccc(C)c2ccccc12
Show InChI InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM60953
PNG
(BDBM50139371 | benzaldehyde)
Show SMILES O=Cc1ccccc1
Show InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
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n/an/a 3.92E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159242
PNG
(1-(7-Methyl-naphthalen-2-yl)-ethanone | 1-(7-methy...)
Show SMILES CC(=O)c1ccc2ccc(C)cc2c1
Show InChI InChI=1S/C13H12O/c1-9-3-4-11-5-6-12(10(2)14)8-13(11)7-9/h3-8H,1-2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159259
PNG
(2,7-Dichloro-naphthalene | 2,7-dichloronaphthalene...)
Show SMILES Clc1ccc2ccc(Cl)cc2c1
Show InChI InChI=1S/C10H6Cl2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50159253
PNG
(2,7-Dimethyl-quinoline | 2,7-dimethylquinoline | C...)
Show SMILES Cc1ccc2ccc(C)nc2c1
Show InChI InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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n/an/a 4.41E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159258
PNG
(2-Methoxy-naphthalene | 2-methoxynaphthalene | CHE...)
Show SMILES COc1ccc2ccccc2c1
Show InChI InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159265
PNG
(4-Methylbenzaldehyde | 4-Tolualdehyde | CHEMBL1909...)
Show SMILES Cc1ccc(C=O)cc1
Show InChI InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
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n/an/a 4.68E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159262
PNG
(3-Methyl-isoquinoline | 3-methylisoquinoline | CHE...)
Show SMILES Cc1cc2ccccc2cn1
Show InChI InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159278
PNG
(2-Ethyl-naphthalene | 2-ethylnaphthalene | CHEMBL3...)
Show SMILES CCc1ccc2ccccc2c1
Show InChI InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159265
PNG
(4-Methylbenzaldehyde | 4-Tolualdehyde | CHEMBL1909...)
Show SMILES Cc1ccc(C=O)cc1
Show InChI InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
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n/an/a 4.88E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50139370
PNG
(4-Methoxy-benzaldehyde | 4-methoxybenzaldehyde | C...)
Show SMILES COc1ccc(C=O)cc1
Show InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
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n/an/a 5.15E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50139370
PNG
(4-Methoxy-benzaldehyde | 4-methoxybenzaldehyde | C...)
Show SMILES COc1ccc(C=O)cc1
Show InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
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PubMed
n/an/a 5.23E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159267
PNG
(2-(4-methylphenyl)ethylamine | 2-p-Tolyl-ethylamin...)
Show SMILES Cc1ccc(CCN)cc1
Show InChI InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
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n/an/a 5.30E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50159243
PNG
(2-Chloro-naphthalene | 2-chloronaphthalene | CHEMB...)
Show SMILES Clc1ccc2ccccc2c1
Show InChI InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cytochrome P450 2A6


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 2A5


(Mus musculus)
BDBM50159264
PNG
(1,2-Dichloro-naphthalene | 1,2-dichloronaphthalene...)
Show SMILES Clc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C10H6Cl2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against mouse cytochrome P450 2A5


J Med Chem 48: 440-9 (2005)


Article DOI: 10.1021/jm049536b
BindingDB Entry DOI: 10.7270/Q20C4WJV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50159280
PNG
(1,2-DMN | 1,2-Dimethylnaphthalene | CHEMBL382541)
Show SMILES Cc1ccc2ccccc2c1C
Show InChI InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3
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Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
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