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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'andarini' and Initial = 'm'   
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 1A


(Homo sapiens (human))
BDBM50265082
PNG
(1,5-bis(3-chlorophenyl)penta-1,4-dien-3-one | CHEM...)
Show SMILES Clc1cccc(\C=C\C(=O)\C=C\c2cccc(Cl)c2)c1
Show InChI InChI=1S/C17H12Cl2O/c18-15-5-1-3-13(11-15)7-9-17(20)10-8-14-4-2-6-16(19)12-14/h1-12H/b9-7+,10-8+
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n/an/a 3.40E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265082
PNG
(1,5-bis(3-chlorophenyl)penta-1,4-dien-3-one | CHEM...)
Show SMILES Clc1cccc(\C=C\C(=O)\C=C\c2cccc(Cl)c2)c1
Show InChI InChI=1S/C17H12Cl2O/c18-15-5-1-3-13(11-15)7-9-17(20)10-8-14-4-2-6-16(19)12-14/h1-12H/b9-7+,10-8+
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n/an/a 3.40E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240379
PNG
((1E,4E)-1,5-Diphenyl-penta-1,4-dien-3-one | 1,5-di...)
Show SMILES O=C(\C=C\c1ccccc1)/C=C/c1ccccc1
Show InChI InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
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n/an/a 3.70E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240379
PNG
((1E,4E)-1,5-Diphenyl-penta-1,4-dien-3-one | 1,5-di...)
Show SMILES O=C(\C=C\c1ccccc1)/C=C/c1ccccc1
Show InChI InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
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n/an/a 3.70E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265040
PNG
(1,5-bis(4-(trifluoromethyl)phenyl)penta-1,4-dien-3...)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H12F6O/c20-18(21,22)15-7-1-13(2-8-15)5-11-17(26)12-6-14-3-9-16(10-4-14)19(23,24)25/h1-12H/b11-5+,12-6+
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265040
PNG
(1,5-bis(4-(trifluoromethyl)phenyl)penta-1,4-dien-3...)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H12F6O/c20-18(21,22)15-7-1-13(2-8-15)5-11-17(26)12-6-14-3-9-16(10-4-14)19(23,24)25/h1-12H/b11-5+,12-6+
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n/an/a 4.00E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 1.63E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264834
PNG
(2,6-bis(4-methylbenzylidene)cyclohexanone | CHEMBL...)
Show SMILES Cc1ccc(\C=C2/CCC\C(=C/c3ccc(C)cc3)C2=O)cc1
Show InChI InChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+,21-15+
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n/an/a 2.10E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264834
PNG
(2,6-bis(4-methylbenzylidene)cyclohexanone | CHEMBL...)
Show SMILES Cc1ccc(\C=C2/CCC\C(=C/c3ccc(C)cc3)C2=O)cc1
Show InChI InChI=1S/C22H22O/c1-16-6-10-18(11-7-16)14-20-4-3-5-21(22(20)23)15-19-12-8-17(2)9-13-19/h6-15H,3-5H2,1-2H3/b20-14+,21-15+
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n/an/a 2.10E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 2.45E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50258200
PNG
((1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)pent...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Show InChI InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 2.48E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265038
PNG
(1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one | CHEM...)
Show SMILES Clc1ccc(\C=C\C(=O)\C=C\c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H12Cl2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H/b11-5+,12-6+
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n/an/a 2.66E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265038
PNG
(1,5-bis(4-chlorophenyl)penta-1,4-dien-3-one | CHEM...)
Show SMILES Clc1ccc(\C=C\C(=O)\C=C\c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H12Cl2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H/b11-5+,12-6+
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n/an/a 2.66E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265039
PNG
((1E,4E)‐1,5‐bis(4‐tert‐but...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H30O/c1-24(2,3)21-13-7-19(8-14-21)11-17-23(26)18-12-20-9-15-22(16-10-20)25(4,5)6/h7-18H,1-6H3/b17-11+,18-12+
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n/an/a 2.80E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265039
PNG
((1E,4E)‐1,5‐bis(4‐tert‐but...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H30O/c1-24(2,3)21-13-7-19(8-14-21)11-17-23(26)18-12-20-9-15-22(16-10-20)25(4,5)6/h7-18H,1-6H3/b17-11+,18-12+
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n/an/a 2.80E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265001
PNG
(2,5-bis(4-hydroxy-3,5-diisopropylbenzylidene)cyclo...)
Show SMILES CC(C)c1cc(\C=C2/CC\C(=C/c3cc(C(C)C)c(O)c(c3)C(C)C)C2=O)cc(C(C)C)c1O
Show InChI InChI=1S/C31H40O3/c1-17(2)25-13-21(14-26(18(3)4)30(25)33)11-23-9-10-24(29(23)32)12-22-15-27(19(5)6)31(34)28(16-22)20(7)8/h11-20,33-34H,9-10H2,1-8H3/b23-11+,24-12+
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n/an/a 2.84E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265001
PNG
(2,5-bis(4-hydroxy-3,5-diisopropylbenzylidene)cyclo...)
Show SMILES CC(C)c1cc(\C=C2/CC\C(=C/c3cc(C(C)C)c(O)c(c3)C(C)C)C2=O)cc(C(C)C)c1O
Show InChI InChI=1S/C31H40O3/c1-17(2)25-13-21(14-26(18(3)4)30(25)33)11-23-9-10-24(29(23)32)12-22-15-27(19(5)6)31(34)28(16-22)20(7)8/h11-20,33-34H,9-10H2,1-8H3/b23-11+,24-12+
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n/an/a 2.84E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50237760
PNG
(1,5-bis(4-hydroxy-3,5-dimethylphenyl)penta-1,4-die...)
Show SMILES Cc1cc(\C=C\C(=O)\C=C\c2cc(C)c(O)c(C)c2)cc(C)c1O
Show InChI InChI=1S/C21H22O3/c1-13-9-17(10-14(2)20(13)23)5-7-19(22)8-6-18-11-15(3)21(24)16(4)12-18/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 3.04E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50237760
PNG
(1,5-bis(4-hydroxy-3,5-dimethylphenyl)penta-1,4-die...)
Show SMILES Cc1cc(\C=C\C(=O)\C=C\c2cc(C)c(O)c(C)c2)cc(C)c1O
Show InChI InChI=1S/C21H22O3/c1-13-9-17(10-14(2)20(13)23)5-7-19(22)8-6-18-11-15(3)21(24)16(4)12-18/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 3.04E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240847
PNG
(2,5-Bis-[1-phenyl-meth-(E)-ylidene]-cyclopentanone...)
Show SMILES O=C1\C(CC\C1=C/c1ccccc1)=C\c1ccccc1
Show InChI InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13+,18-14+
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n/an/a 3.66E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240847
PNG
(2,5-Bis-[1-phenyl-meth-(E)-ylidene]-cyclopentanone...)
Show SMILES O=C1\C(CC\C1=C/c1ccccc1)=C\c1ccccc1
Show InChI InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13+,18-14+
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n/an/a 3.66E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264963
PNG
(2,5-bis(3,5-diethyl-4-hydroxybenzylidene)cyclopent...)
Show SMILES CCc1cc(\C=C2/CC\C(=C/c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
Show InChI InChI=1S/C27H32O3/c1-5-19-11-17(12-20(6-2)25(19)28)15-23-9-10-24(27(23)30)16-18-13-21(7-3)26(29)22(8-4)14-18/h11-16,28-29H,5-10H2,1-4H3/b23-15+,24-16+
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n/an/a 3.67E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264963
PNG
(2,5-bis(3,5-diethyl-4-hydroxybenzylidene)cyclopent...)
Show SMILES CCc1cc(\C=C2/CC\C(=C/c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
Show InChI InChI=1S/C27H32O3/c1-5-19-11-17(12-20(6-2)25(19)28)15-23-9-10-24(27(23)30)16-18-13-21(7-3)26(29)22(8-4)14-18/h11-16,28-29H,5-10H2,1-4H3/b23-15+,24-16+
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n/an/a 3.67E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50241496
PNG
(2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentan...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
Show InChI InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9+,16-10+
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n/an/a 3.89E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50241496
PNG
(2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentan...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
Show InChI InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9+,16-10+
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n/an/a 3.89E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50067028
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
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n/an/a 4.15E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50067028
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
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n/an/a 4.15E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265002
PNG
(2,5-bis(3,5-di-tert-butyl-4-hydroxybenzylidene)cyc...)
Show SMILES CC(C)(C)c1cc(\C=C2/CC\C(=C/c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)C2=O)cc(c1O)C(C)(C)C
Show InChI InChI=1S/C35H48O3/c1-32(2,3)25-17-21(18-26(30(25)37)33(4,5)6)15-23-13-14-24(29(23)36)16-22-19-27(34(7,8)9)31(38)28(20-22)35(10,11)12/h15-20,37-38H,13-14H2,1-12H3/b23-15+,24-16+
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n/an/a 4.28E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50265002
PNG
(2,5-bis(3,5-di-tert-butyl-4-hydroxybenzylidene)cyc...)
Show SMILES CC(C)(C)c1cc(\C=C2/CC\C(=C/c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)C2=O)cc(c1O)C(C)(C)C
Show InChI InChI=1S/C35H48O3/c1-32(2,3)25-17-21(18-26(30(25)37)33(4,5)6)15-23-13-14-24(29(23)36)16-22-19-27(34(7,8)9)31(38)28(20-22)35(10,11)12/h15-20,37-38H,13-14H2,1-12H3/b23-15+,24-16+
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n/an/a 4.28E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50237760
PNG
(1,5-bis(4-hydroxy-3,5-dimethylphenyl)penta-1,4-die...)
Show SMILES Cc1cc(\C=C\C(=O)\C=C\c2cc(C)c(O)c(C)c2)cc(C)c1O
Show InChI InChI=1S/C21H22O3/c1-13-9-17(10-14(2)20(13)23)5-7-19(22)8-6-18-11-15(3)21(24)16(4)12-18/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 4.48E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 5.03E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM32312
PNG
((2E,5E)-2,5-bis(4-hydroxy-3,5-dimethoxy-benzyliden...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
Show InChI InChI=1S/C23H24O7/c1-27-17-9-13(10-18(28-2)22(17)25)7-15-5-6-16(21(15)24)8-14-11-19(29-3)23(26)20(12-14)30-4/h7-12,25-26H,5-6H2,1-4H3/b15-7+,16-8+
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n/an/a 7.00E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50265001
PNG
(2,5-bis(4-hydroxy-3,5-diisopropylbenzylidene)cyclo...)
Show SMILES CC(C)c1cc(\C=C2/CC\C(=C/c3cc(C(C)C)c(O)c(c3)C(C)C)C2=O)cc(C(C)C)c1O
Show InChI InChI=1S/C31H40O3/c1-17(2)25-13-21(14-26(18(3)4)30(25)33)11-23-9-10-24(29(23)32)12-22-15-27(19(5)6)31(34)28(16-22)20(7)8/h11-20,33-34H,9-10H2,1-8H3/b23-11+,24-12+
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n/an/a 7.43E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50258200
PNG
((1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)pent...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Show InChI InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 7.52E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50258200
PNG
((1E,4E)-1,5-bis(4-hydroxy-3,5-dimethoxyphenyl)pent...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
Show InChI InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)20(16)23)5-7-15(22)8-6-14-11-18(27-3)21(24)19(12-14)28-4/h5-12,23-24H,1-4H3/b7-5+,8-6+
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n/an/a 7.52E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067028
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
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n/an/a 6.00E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067028
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta...)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
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n/an/a 6.00E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240380
PNG
(2,6-Bis-(benzylidene)-cyclohexanone | 2,6-Bis-[1-p...)
Show SMILES O=C1\C(CCC\C1=C/c1ccccc1)=C\c1ccccc1
Show InChI InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14+,19-15+
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n/an/a 8.99E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50240380
PNG
(2,6-Bis-(benzylidene)-cyclohexanone | 2,6-Bis-[1-p...)
Show SMILES O=C1\C(CCC\C1=C/c1ccccc1)=C\c1ccccc1
Show InChI InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14+,19-15+
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n/an/a 8.99E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50264832
PNG
(2,6-bis(4-hydroxybenzylidene)cyclohexanone | CHEMB...)
Show SMILES Oc1ccc(\C=C2/CCC\C(=C/c3ccc(O)cc3)C2=O)cc1
Show InChI InChI=1S/C20H18O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13,21-22H,1-3H2/b16-12+,17-13+
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n/an/a 1.00E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50264832
PNG
(2,6-bis(4-hydroxybenzylidene)cyclohexanone | CHEMB...)
Show SMILES Oc1ccc(\C=C2/CCC\C(=C/c3ccc(O)cc3)C2=O)cc1
Show InChI InChI=1S/C20H18O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13,21-22H,1-3H2/b16-12+,17-13+
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n/an/a 1.00E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50067044
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-...)
Show SMILES Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
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n/an/a 1.80E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50067044
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-...)
Show SMILES Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
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n/an/a 1.80E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067044
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-...)
Show SMILES Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
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n/an/a 2.00E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067044
PNG
((1E,4E)-1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-...)
Show SMILES Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
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n/an/a 2.00E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50241499
PNG
(2,6-bis(4-(dimethylamino)benzylidene)cyclohexanone...)
Show SMILES CN(C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)N(C)C)C2=O)cc1
Show InChI InChI=1S/C24H28N2O/c1-25(2)22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)27)17-19-10-14-23(15-11-19)26(3)4/h8-17H,5-7H2,1-4H3/b20-16+,21-17+
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n/an/a 2.60E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50241499
PNG
(2,6-bis(4-(dimethylamino)benzylidene)cyclohexanone...)
Show SMILES CN(C)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)N(C)C)C2=O)cc1
Show InChI InChI=1S/C24H28N2O/c1-25(2)22-12-8-18(9-13-22)16-20-6-5-7-21(24(20)27)17-19-10-14-23(15-11-19)26(3)4/h8-17H,5-7H2,1-4H3/b20-16+,21-17+
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n/an/a 2.60E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50241496
PNG
(2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentan...)
Show SMILES COc1cc(\C=C2/CC\C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
Show InChI InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3/b15-9+,16-10+
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n/an/a 2.80E+6n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


Eur J Med Chem 43: 1621-31 (2008)


Article DOI: 10.1016/j.ejmech.2007.10.034
BindingDB Entry DOI: 10.7270/Q26D5SRW
More data for this
Ligand-Target Pair
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