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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'dodds' and Initial = 'ee'   
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 2C19


(Homo sapiens (Human))		BDBM50197859
PNG
(4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(C)CCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)22-20-9-8-18-12-14-23(2)15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50197858
PNG
(4'-chloro-biphenyl-4-sulfonic acid (3-methyl-2,3,4...)
Show SMILES CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C23H23ClN2O2S/c1-26-14-12-19-4-9-22(16-20(19)13-15-26)25-29(27,28)23-10-5-18(6-11-23)17-2-7-21(24)8-3-17/h2-11,16,25H,12-15H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50197859
PNG
(4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(C)CCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)22-20-9-8-18-12-14-23(2)15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50197860
PNG
(4'-chloro-biphenyl-4-sulfonic acid (8-isopropylami...)
Show SMILES CC(C)Nc1cc2CCN(C)CCc2cc1NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN3O2S/c1-18(2)28-25-16-21-12-14-30(3)15-13-22(21)17-26(25)29-33(31,32)24-10-6-20(7-11-24)19-4-8-23(27)9-5-19/h4-11,16-18,28-29H,12-15H2,1-3H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50197859
PNG
(4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(C)CCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)22-20-9-8-18-12-14-23(2)15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50197858
PNG
(4'-chloro-biphenyl-4-sulfonic acid (3-methyl-2,3,4...)
Show SMILES CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C23H23ClN2O2S/c1-26-14-12-19-4-9-22(16-20(19)13-15-26)25-29(27,28)23-10-5-18(6-11-23)17-2-7-21(24)8-3-17/h2-11,16,25H,12-15H2,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50197860
PNG
(4'-chloro-biphenyl-4-sulfonic acid (8-isopropylami...)
Show SMILES CC(C)Nc1cc2CCN(C)CCc2cc1NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN3O2S/c1-18(2)28-25-16-21-12-14-30(3)15-13-22(21)17-26(25)29-33(31,32)24-10-6-20(7-11-24)19-4-8-23(27)9-5-19/h4-11,16-18,28-29H,12-15H2,1-3H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50197860
PNG
(4'-chloro-biphenyl-4-sulfonic acid (8-isopropylami...)
Show SMILES CC(C)Nc1cc2CCN(C)CCc2cc1NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN3O2S/c1-18(2)28-25-16-21-12-14-30(3)15-13-22(21)17-26(25)29-33(31,32)24-10-6-20(7-11-24)19-4-8-23(27)9-5-19/h4-11,16-18,28-29H,12-15H2,1-3H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50197859
PNG
(4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(C)CCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)22-20-9-8-18-12-14-23(2)15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50197860
PNG
(4'-chloro-biphenyl-4-sulfonic acid (8-isopropylami...)
Show SMILES CC(C)Nc1cc2CCN(C)CCc2cc1NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN3O2S/c1-18(2)28-25-16-21-12-14-30(3)15-13-22(21)17-26(25)29-33(31,32)24-10-6-20(7-11-24)19-4-8-23(27)9-5-19/h4-11,16-18,28-29H,12-15H2,1-3H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50197858
PNG
(4'-chloro-biphenyl-4-sulfonic acid (3-methyl-2,3,4...)
Show SMILES CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C23H23ClN2O2S/c1-26-14-12-19-4-9-22(16-20(19)13-15-26)25-29(27,28)23-10-5-18(6-11-23)17-2-7-21(24)8-3-17/h2-11,16,25H,12-15H2,1H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50197858
PNG
(4'-chloro-biphenyl-4-sulfonic acid (3-methyl-2,3,4...)
Show SMILES CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C23H23ClN2O2S/c1-26-14-12-19-4-9-22(16-20(19)13-15-26)25-29(27,28)23-10-5-18(6-11-23)17-2-7-21(24)8-3-17/h2-11,16,25H,12-15H2,1H3
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n/an/a 4.50E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50197859
PNG
(4-butyl-N-(3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(C)CCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)22-20-9-8-18-12-14-23(2)15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/a 4.70E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50197860
PNG
(4'-chloro-biphenyl-4-sulfonic acid (8-isopropylami...)
Show SMILES CC(C)Nc1cc2CCN(C)CCc2cc1NS(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H30ClN3O2S/c1-18(2)28-25-16-21-12-14-30(3)15-13-22(21)17-26(25)29-33(31,32)24-10-6-20(7-11-24)19-4-8-23(27)9-5-19/h4-11,16-18,28-29H,12-15H2,1-3H3
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n/an/a 5.10E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50197858
PNG
(4'-chloro-biphenyl-4-sulfonic acid (3-methyl-2,3,4...)
Show SMILES CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C23H23ClN2O2S/c1-26-14-12-19-4-9-22(16-20(19)13-15-26)25-29(27,28)23-10-5-18(6-11-23)17-2-7-21(24)8-3-17/h2-11,16,25H,12-15H2,1H3
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n/an/a 5.80E+4n/an/an/an/an/an/a



UK. Vinc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 17: 400-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.036
BindingDB Entry DOI: 10.7270/Q2668CVB
More data for this
Ligand-Target Pair