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PubMed code 23006603

Compile data set for download or QSAR
Found 5 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
DNA ligase


(Staphylococcus aureus)		BDBM50395801
PNG
(CHEMBL2165173)
Show SMILES COc1nc2nc(N)nc(N)c2nc1C
Show InChI InChI=1S/C8H10N6O/c1-3-7(15-2)13-6-4(11-3)5(9)12-8(10)14-6/h1-2H3,(H4,9,10,12,13,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD-dependent DNA ligase

Bioorg Med Chem Lett 22: 6705-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.094
BindingDB Entry DOI: 10.7270/Q27W6D91
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)		BDBM50395800
PNG
(CHEMBL2165174)
Show SMILES Nc1cc(n[nH]c1=O)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H9N5O/c12-6-5-9(15-16-11(6)17)10-13-7-3-1-2-4-8(7)14-10/h1-5H,(H2,12,15)(H,13,14)(H,16,17)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD-dependent DNA ligase

Bioorg Med Chem Lett 22: 6705-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.094
BindingDB Entry DOI: 10.7270/Q27W6D91
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50395799
PNG
(CHEMBL2163365)
Show SMILES NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F
Show InChI InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

Bioorg Med Chem Lett 22: 6705-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.094
BindingDB Entry DOI: 10.7270/Q27W6D91
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50395799
PNG
(CHEMBL2163365)
Show SMILES NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F
Show InChI InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

Bioorg Med Chem Lett 22: 6705-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.094
BindingDB Entry DOI: 10.7270/Q27W6D91
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50395799
PNG
(CHEMBL2163365)
Show SMILES NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F
Show InChI InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 22: 6705-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.094
BindingDB Entry DOI: 10.7270/Q27W6D91
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%