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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' AND taxid = 10116   
Target
(Institution)
LigandTarget
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 1A2


(Rattus norvegicus)
BDBM50027793
PNG
(CHEMBL3215311)
Show SMILES CC#Cc1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50214612
PNG
(2-(1-propynyl)phenanthrene | CHEMBL253346)
Show SMILES CC#Cc1ccc2c(ccc3ccccc23)c1
Show InChI InChI=1S/C17H12/c1-2-5-13-8-11-17-15(12-13)10-9-14-6-3-4-7-16(14)17/h3-4,6-12H,1H3
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30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027784
PNG
(9-Ethynyl Phenanthrene | CHEMBL1908227)
Show SMILES C#Cc1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C16H10/c1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16/h1,3-11H
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30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027776
PNG
(4-Ethynyl Biphenyl | 4-Ethynyl-Biphenyl | CHEMBL37...)
Show SMILES C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
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870n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027779
PNG
(4-Ethynyl Pyrene | CHEMBL1908231)
Show SMILES C#Cc1cc2cccc3ccc4cccc1c4c23
Show InChI InChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50088435
PNG
(CHEMBL3274190)
Show SMILES [Na+].CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Show InChI InChI=1S/C20H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1/b7-6-,10-9-,13-12-,16-15-;
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4.70E+3n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50448435
PNG
(CHEMBL3122088)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-
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1.36E+4n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50448437
PNG
(CHEMBL3122151 | Oleate)
Show SMILES CCCCCCCC\C=C/CCCCCCCC([O-])=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
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1.67E+4n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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5.74E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by zolmitriptan metabolism


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50426305
PNG
(ARTEMOTIL)
Show SMILES CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
Show InChI InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP1A2 in rat liver microsome using phenacetin as substrate by HPLC-PDA analysis


Citation and Details
More data for this
Ligand-Target Pair