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PubMed code 22414679

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380109
PNG
(CHEMBL2013099)
Show SMILES Nn1c(NN=C2C(=O)Nc3ccccc23)nnc(Cc2ccccc2)c1=O |w:4.3|
Show InChI InChI=1S/C18H15N7O2/c19-25-17(27)14(10-11-6-2-1-3-7-11)21-23-18(25)24-22-15-12-8-4-5-9-13(12)20-16(15)26/h1-9H,10,19H2,(H,23,24)(H,20,22,26)
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n/an/a 5.42n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380110
PNG
(CHEMBL2013100)
Show SMILES COc1ccc(Cc2nnc(NN=C3C(=O)Nc4ccccc34)n(N)c2=O)cc1 |w:12.11|
Show InChI InChI=1S/C19H17N7O3/c1-29-12-8-6-11(7-9-12)10-15-18(28)26(20)19(24-22-15)25-23-16-13-4-2-3-5-14(13)21-17(16)27/h2-9H,10,20H2,1H3,(H,24,25)(H,21,23,27)
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n/an/a 5.53n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380107
PNG
(CHEMBL2013097)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(Cl)cc1 |t:5,15|
Show InChI InChI=1S/C22H21ClN6O3/c1-14(30)24-27-20(32)19(13-16-7-5-4-6-8-16)25-29-21(27)26-28(15(2)31)22(29,3)17-9-11-18(23)12-10-17/h4-12H,13H2,1-3H3,(H,24,30)
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n/an/a 5.69n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380108
PNG
(CHEMBL2013098)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(C)cc1 |t:5,15|
Show InChI InChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
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n/an/a 6.62n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380111
PNG
(CHEMBL2013101)
Show SMILES CC(=O)N(N1C2=NN(C(C)=O)C3(N2N=C(Cc2ccccc2)C1=O)C(=O)N(C(C)=O)c1ccccc31)C(C)=O |t:5,14|
Show InChI InChI=1S/C26H23N7O6/c1-15(34)29-22-13-9-8-12-20(22)26(24(29)39)32(18(4)37)28-25-31(30(16(2)35)17(3)36)23(38)21(27-33(25)26)14-19-10-6-5-7-11-19/h5-13H,14H2,1-4H3
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n/an/a 7.74n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380106
PNG
(CHEMBL2013096)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccccc3)N(NC(C)=O)C2=O)cc1 |c:10,t:7|
Show InChI InChI=1S/C23H24N6O4/c1-15(30)24-27-21(32)20(14-17-10-12-19(33-4)13-11-17)25-29-22(27)26-28(16(2)31)23(29,3)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
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n/an/a 8.36n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380103
PNG
(CHEMBL2013093)
Show SMILES COc1ccc(cc1)C1N(N=C2N1N=C(Cc1ccccc1)C(=O)N2N(C(C)=O)C(C)=O)C(C)=O |c:11,t:15|
Show InChI InChI=1S/C24H24N6O5/c1-15(31)27-22(19-10-12-20(35-4)13-11-19)28-24(26-27)30(29(16(2)32)17(3)33)23(34)21(25-28)14-18-8-6-5-7-9-18/h5-13,22H,14H2,1-4H3
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n/an/a 9.71n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380104
PNG
(CHEMBL2013094)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccc(C)cc3)N(N(C(C)=O)C(C)=O)C2=O)cc1 |c:10,t:7|
Show InChI InChI=1S/C26H28N6O5/c1-16-7-11-21(12-8-16)26(5)31(19(4)35)28-25-30(29(17(2)33)18(3)34)24(36)23(27-32(25)26)15-20-9-13-22(37-6)14-10-20/h7-14H,15H2,1-6H3
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n/an/a 10.4n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380105
PNG
(CHEMBL2013095)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccccc1 |t:5,15|
Show InChI InChI=1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29)
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n/an/a 13.2n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380101
PNG
(CHEMBL2013091)
Show SMILES CC(=O)N(N1C2=NN(C(N2N=C(Cc2ccccc2)C1=O)c1ccccc1)C(C)=O)C(C)=O |t:5,11|
Show InChI InChI=1S/C23H22N6O4/c1-15(30)26-21(19-12-8-5-9-13-19)27-23(25-26)29(28(16(2)31)17(3)32)22(33)20(24-27)14-18-10-6-4-7-11-18/h4-13,21H,14H2,1-3H3
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n/an/a 24.2n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380112
PNG
(CHEMBL2013102)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C33C(=O)N(C(C)=O)c4ccccc34)N(N(C(C)=O)C(C)=O)C2=O)cc1 |c:10,t:7|
Show InChI InChI=1S/C27H25N7O7/c1-15(35)30-23-9-7-6-8-21(23)27(25(30)40)33(18(4)38)29-26-32(31(16(2)36)17(3)37)24(39)22(28-34(26)27)14-19-10-12-20(41-5)13-11-19/h6-13H,14H2,1-5H3
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n/an/a 61.4n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)		BDBM50380102
PNG
(CHEMBL2013092)
Show SMILES COc1ccc(CC2=NN3C(N(N=C3N(N(C(C)=O)C(C)=O)C2=O)C(C)=O)c2ccccc2)cc1 |c:12,t:7|
Show InChI InChI=1S/C24H24N6O5/c1-15(31)27-22(19-8-6-5-7-9-19)28-24(26-27)30(29(16(2)32)17(3)33)23(34)21(25-28)14-18-10-12-20(35-4)13-11-18/h5-13,22H,14H2,1-4H3
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n/an/a 86.7n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis

Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%