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PubMed code 21798739

Compile data set for download or QSAR
Found 6 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 1A2


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DEF substrate

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50352216
PNG
(CHEMBL1821837)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ncc(F)cc3F)cnc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C23H20F2N4O/c1-2-19(15-6-4-3-5-7-15)28-23(30)16-8-9-22-20(10-16)27-14-29(22)13-21-18(25)11-17(24)12-26-21/h3-12,14,19H,2,13H2,1H3,(H,28,30)/t19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate

Bioorg Med Chem Lett 21: 5568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.088
BindingDB Entry DOI: 10.7270/Q2CV4J4K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%