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Compile Data Set for Download or QSAR

Found 69 hits of ic50 data for polymerid = 50006171   
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)
BDBM50444582
PNG
(CHEMBL3099715)
Show SMILES OCCNc1cc(nc(n1)-c1n[nH]c2cnccc12)C(F)(F)F
Show InChI InChI=1S/C13H11F3N6O/c14-13(15,16)9-5-10(18-3-4-23)20-12(19-9)11-7-1-2-17-6-8(7)21-22-11/h1-2,5-6,23H,3-4H2,(H,21,22)(H,18,19,20)
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


Citation and Details

Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131483
PNG
(CHEMBL3632788)
Show SMILES CC(C)(C)c1nc(-c2ncc[nH]2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C15H16N8/c1-15(2,3)14-21-10(13-19-4-5-20-13)8-9(17)7(6-16)11(18)22-12(8)23-14/h4-5H,1-3H3,(H,19,20)(H4,17,18,21,22,23)
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n/an/a 36n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131487
PNG
(CHEMBL3634881)
Show SMILES CC(C)(C)c1ccc2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C13H15N5/c1-13(2,3)9-5-4-7-10(15)8(6-14)11(16)18-12(7)17-9/h4-5H,1-3H3,(H4,15,16,17,18)
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n/an/a<40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131401
PNG
(CHEMBL3632791)
Show SMILES CC(C)(C)c1nc(-c2cnn[nH]2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C14H15N9/c1-14(2,3)13-19-10(7-5-18-23-22-7)8-9(16)6(4-15)11(17)20-12(8)21-13/h5H,1-3H3,(H,18,22,23)(H4,16,17,19,20,21)
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n/an/a 42n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131438
PNG
(CHEMBL3632777)
Show SMILES CC(C)(C)c1nc(-c2nccs2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)
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n/an/a 57n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131421
PNG
(CHEMBL3632770)
Show SMILES CSc1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C13H16N6S/c1-13(2,3)12-18-10-7(11(19-12)20-4)8(15)6(5-14)9(16)17-10/h1-4H3,(H4,15,16,17,18,19)
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n/an/a 59n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131484
PNG
(CHEMBL3632789)
Show SMILES Cc1c[nH]c(n1)-c1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H18N8/c1-7-6-20-14(21-7)11-9-10(18)8(5-17)12(19)23-13(9)24-15(22-11)16(2,3)4/h6H,1-4H3,(H,20,21)(H4,18,19,22,23,24)
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n/an/a 68n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131486
PNG
(CHEMBL3634880)
Show SMILES CC(C)(C)c1nc(-c2ccc[nH]2)c2cc(C(N)=O)c(N)nc2n1
Show InChI InChI=1S/C16H18N6O/c1-16(2,3)15-20-11(10-5-4-6-19-10)8-7-9(13(18)23)12(17)21-14(8)22-15/h4-7,19H,1-3H3,(H2,18,23)(H2,17,20,21,22)
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n/an/a 77n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131412
PNG
(CHEMBL3632794)
Show SMILES CC(C)(C)c1nc(-c2nc(CO)cs2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C16H17N7OS/c1-16(2,3)15-21-11(14-20-7(5-24)6-25-14)9-10(18)8(4-17)12(19)22-13(9)23-15/h6,24H,5H2,1-3H3,(H4,18,19,21,22,23)
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n/an/a 84n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131485
PNG
(CHEMBL3632790)
Show SMILES CC(C)(C)c1nc(-c2ccn[nH]2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C15H16N8/c1-15(2,3)14-20-11(8-4-5-19-23-8)9-10(17)7(6-16)12(18)21-13(9)22-14/h4-5H,1-3H3,(H,19,23)(H4,17,18,20,21,22)
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131424
PNG
(CHEMBL3632772)
Show SMILES CCCCc1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C16H22N6/c1-5-6-7-10-11-12(18)9(8-17)13(19)21-14(11)22-15(20-10)16(2,3)4/h5-7H2,1-4H3,(H4,18,19,20,21,22)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131407
PNG
(CHEMBL3632793)
Show SMILES CC(C)(C)c1nc(-c2ncco2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C15H15N7O/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131430
PNG
(CHEMBL3632775)
Show SMILES CC(C)(C)c1nc(C2CCCC2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H22N6/c1-17(2,3)16-21-13(9-6-4-5-7-9)11-12(19)10(8-18)14(20)22-15(11)23-16/h9H,4-7H2,1-3H3,(H4,19,20,21,22,23)
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n/an/a 120n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131439
PNG
(CHEMBL3632778)
Show SMILES CC(C)(C)c1nc(-c2cccs2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C16H16N6S/c1-16(2,3)15-20-12(9-5-4-6-23-9)10-11(18)8(7-17)13(19)21-14(10)22-15/h4-6H,1-3H3,(H4,18,19,20,21,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131413
PNG
(CHEMBL3632795)
Show SMILES COCc1csc(n1)-c1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C17H19N7OS/c1-17(2,3)16-22-12(15-21-8(6-25-4)7-26-15)10-11(19)9(5-18)13(20)23-14(10)24-16/h7H,6H2,1-4H3,(H4,19,20,22,23,24)
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n/an/a 170n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444581
PNG
(CHEMBL3099713)
Show SMILES FC(F)(F)c1cccc(n1)-c1n[nH]c2cnccc12
Show InChI InChI=1S/C12H7F3N4/c13-12(14,15)10-3-1-2-8(17-10)11-7-4-5-16-6-9(7)18-19-11/h1-6H,(H,18,19)
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TBA

Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


Citation and Details

Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131422
PNG
(CHEMBL3632771)
Show SMILES Cc1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C13H16N6/c1-6-8-9(15)7(5-14)10(16)18-11(8)19-12(17-6)13(2,3)4/h1-4H3,(H4,15,16,17,18,19)
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n/an/a 220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131419
PNG
(CHEMBL3632769)
Show SMILES CC(C)(C)c1ncc2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C12H14N6/c1-12(2,3)11-16-5-7-8(14)6(4-13)9(15)17-10(7)18-11/h5H,1-3H3,(H4,14,15,16,17,18)
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n/an/a 220n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444580
PNG
(CHEMBL3099714)
Show SMILES OCCNc1cc(nc(c1)C(F)(F)F)-c1n[nH]c2cnccc12
Show InChI InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)
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TBA

Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


Citation and Details

Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA ligase


(Staphylococcus aureus)
BDBM50131425
PNG
(CHEMBL3632773)
Show SMILES CC(C)(C)c1nc(CCCCC#N)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H21N7/c1-17(2,3)16-22-11(7-5-4-6-8-18)12-13(20)10(9-19)14(21)23-15(12)24-16/h4-7H2,1-3H3,(H4,20,21,22,23,24)
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n/an/a 260n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131405
PNG
(CHEMBL3632792)
Show SMILES CC(C)(C)c1nc(-c2ncn[nH]2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C14H15N9/c1-14(2,3)13-20-9(12-18-5-19-23-12)7-8(16)6(4-15)10(17)21-11(7)22-13/h5H,1-3H3,(H,18,19,23)(H4,16,17,20,21,22)
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n/an/a 270n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131426
PNG
(CHEMBL3632774)
Show SMILES CC(C)(C)c1nc(CCCCCC#N)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C18H23N7/c1-18(2,3)17-23-12(8-6-4-5-7-9-19)13-14(21)11(10-20)15(22)24-16(13)25-17/h4-8H2,1-3H3,(H4,21,22,23,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131455
PNG
(CHEMBL3632783)
Show SMILES CC(C)(C)c1nc(-c2ccncc2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H17N7/c1-17(2,3)16-22-13(9-4-6-21-7-5-9)11-12(19)10(8-18)14(20)23-15(11)24-16/h4-7H,1-3H3,(H4,19,20,22,23,24)
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n/an/a 400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131491
PNG
(CHEMBL3634885)
Show SMILES CC(C)c1ncc2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C11H12N6/c1-5(2)10-15-4-7-8(13)6(3-12)9(14)16-11(7)17-10/h4-5H,1-2H3,(H4,13,14,15,16,17)
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n/an/a 410n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444676
PNG
(CHEMBL1807815)
Show SMILES Nc1nc(OC2CCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H21N5O5/c16-12-9-13(19-15(18-12)24-7-3-1-2-4-7)20(6-17-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-23H,1-5H2,(H2,16,18,19)/t8-,10-,11-,14-/m1/s1
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus LigA


Bioorg Med Chem Lett 24: 360-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.007
BindingDB Entry DOI: 10.7270/Q20866R0
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131454
PNG
(CHEMBL3632782)
Show SMILES CC(C)(C)c1nc(-c2cccnc2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H17N7/c1-17(2,3)16-22-13(9-5-4-6-21-8-9)11-12(19)10(7-18)14(20)23-15(11)24-16/h4-6,8H,1-3H3,(H4,19,20,22,23,24)
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131494
PNG
(CHEMBL3634888)
Show SMILES Nc1nc2nc(ncc2c(N)c1C#N)C1CCCC1
Show InChI InChI=1S/C13H14N6/c14-5-8-10(15)9-6-17-12(7-3-1-2-4-7)19-13(9)18-11(8)16/h6-7H,1-4H2,(H4,15,16,17,18,19)
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n/an/a 470n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131447
PNG
(CHEMBL3632780)
Show SMILES CC(C)(C)c1nc(-c2ccccc2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C18H18N6/c1-18(2,3)17-22-14(10-7-5-4-6-8-10)12-13(20)11(9-19)15(21)23-16(12)24-17/h4-8H,1-3H3,(H4,20,21,22,23,24)
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n/an/a 470n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131488
PNG
(CHEMBL3634882)
Show SMILES CC(C)(C)c1nc(-c2ccc[nH]2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C16H17N7/c1-16(2,3)15-21-12(9-5-4-6-20-9)10-11(18)8(7-17)13(19)22-14(10)23-15/h4-6,20H,1-3H3,(H4,18,19,21,22,23)
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n/an/a 500n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131477
PNG
(CHEMBL3632785)
Show SMILES CCOC(=O)c1csc(n1)-c1nc(nc2nc(N)c(C#N)c(N)c12)C(C)(C)C
Show InChI InChI=1S/C18H19N7O2S/c1-5-27-16(26)9-7-28-15(22-9)12-10-11(20)8(6-19)13(21)24-14(10)25-17(23-12)18(2,3)4/h7H,5H2,1-4H3,(H4,20,21,23,24,25)
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n/an/a 530n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131482
PNG
(CHEMBL3632787)
Show SMILES CC(C)(C)c1nc(-c2ccc(s2)C(O)=O)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H16N6O2S/c1-17(2,3)16-21-12(8-4-5-9(26-8)15(24)25)10-11(19)7(6-18)13(20)22-14(10)23-16/h4-5H,1-3H3,(H,24,25)(H4,19,20,21,22,23)
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n/an/a 550n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131492
PNG
(CHEMBL3634886)
Show SMILES Nc1nc2nc(ncc2c(N)c1C#N)C1CC1
Show InChI InChI=1S/C11H10N6/c12-3-6-8(13)7-4-15-10(5-1-2-5)17-11(7)16-9(6)14/h4-5H,1-2H2,(H4,13,14,15,16,17)
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n/an/a 670n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131493
PNG
(CHEMBL3634887)
Show SMILES Nc1nc2nc(ncc2c(N)c1C#N)C1CCC1
Show InChI InChI=1S/C12H12N6/c13-4-7-9(14)8-5-16-11(6-2-1-3-6)18-12(8)17-10(7)15/h5-6H,1-3H2,(H4,14,15,16,17,18)
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n/an/a 690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131443
PNG
(CHEMBL3632779)
Show SMILES CC(C)(C)c1nc(-c2ccsc2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C16H16N6S/c1-16(2,3)15-20-12(8-4-5-23-7-8)10-11(18)9(6-17)13(19)21-14(10)22-15/h4-5,7H,1-3H3,(H4,18,19,20,21,22)
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n/an/a 740n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131495
PNG
(CHEMBL3632764)
Show SMILES Nc1nc2nc(ncc2c(N)c1C#N)C1CCCCC1
Show InChI InChI=1S/C14H16N6/c15-6-9-11(16)10-7-18-13(8-4-2-1-3-5-8)20-14(10)19-12(9)17/h7-8H,1-5H2,(H4,16,17,18,19,20)
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n/an/a 810n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131417
PNG
(CHEMBL3632767)
Show SMILES Nc1nc2nc(ncc2c(N)c1C#N)-c1ccccc1
Show InChI InChI=1S/C14H10N6/c15-6-9-11(16)10-7-18-13(8-4-2-1-3-5-8)20-14(10)19-12(9)17/h1-5,7H,(H4,16,17,18,19,20)
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n/an/a 970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131448
PNG
(CHEMBL3632781)
Show SMILES CC(C)(C)c1nc(-c2ccccn2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C17H17N7/c1-17(2,3)16-22-13(10-6-4-5-7-21-10)11-12(19)9(8-18)14(20)23-15(11)24-16/h4-7H,1-3H3,(H4,19,20,22,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131416
PNG
(CHEMBL3632766)
Show SMILES CC(C)Cc1ncc2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C12H14N6/c1-6(2)3-9-16-5-8-10(14)7(4-13)11(15)18-12(8)17-9/h5-6H,3H2,1-2H3,(H4,14,15,16,17,18)
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131457
PNG
(CHEMBL3632784)
Show SMILES CC(C)(C)c1nc(-c2cnccn2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C16H16N8/c1-16(2,3)15-22-12(9-7-20-4-5-21-9)10-11(18)8(6-17)13(19)23-14(10)24-15/h4-5,7H,1-3H3,(H4,18,19,22,23,24)
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n/an/a 1.44E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131490
PNG
(CHEMBL3634884)
Show SMILES Cc1ncc2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C9H8N6/c1-4-13-3-6-7(11)5(2-10)8(12)15-9(6)14-4/h3H,1H3,(H4,11,12,13,14,15)
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131437
PNG
(CHEMBL3632776)
Show SMILES CC(C)(C)c1nc(CCCCCC2CCCCC2)c2c(N)c(C#N)c(N)nc2n1
Show InChI InChI=1S/C23H34N6/c1-23(2,3)22-27-17(13-9-5-8-12-15-10-6-4-7-11-15)18-19(25)16(14-24)20(26)28-21(18)29-22/h15H,4-13H2,1-3H3,(H4,25,26,27,28,29)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
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
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)
BDBM50131415
PNG
(CHEMBL3632765)
Show SMILES Nc1nc2nc(CC3CCCCC3)ncc2c(N)c1C#N
Show InChI InChI=1S/C15H18N6/c16-7-10-13(17)11-8-19-12(20-15(11)21-14(10)18)6-9-4-2-1-3-5-9/h8-9H,1-6H2,(H4,17,18,19,20,21)
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n/an/a 3.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444677
PNG
(CHEMBL3098806)
Show SMILES Cc1c(Br)sc2c(cnc(N)c12)C(N)=O
Show InChI InChI=1S/C9H8BrN3OS/c1-3-5-6(15-7(3)10)4(9(12)14)2-13-8(5)11/h2H,1H3,(H2,11,13)(H2,12,14)
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n/an/a 7.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus LigA


Bioorg Med Chem Lett 24: 360-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.007
BindingDB Entry DOI: 10.7270/Q20866R0
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444687
PNG
(CHEMBL3098811)
Show SMILES CCOC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
Show InChI InChI=1S/C11H11N3O3S/c1-2-17-11(16)7-3-5-8(18-7)6(10(13)15)4-14-9(5)12/h3-4H,2H2,1H3,(H2,12,14)(H2,13,15)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus LigA


Bioorg Med Chem Lett 24: 360-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.007
BindingDB Entry DOI: 10.7270/Q20866R0
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131418
PNG
(CHEMBL3632768)
Show SMILES Nc1nc2nc(Cc3ccccc3)ncc2c(N)c1C#N
Show InChI InChI=1S/C15H12N6/c16-7-10-13(17)11-8-19-12(20-15(11)21-14(10)18)6-9-4-2-1-3-5-9/h1-5,8H,6H2,(H4,17,18,19,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50131489
PNG
(CHEMBL3634883)
Show SMILES Nc1nc2ncncc2c(N)c1C#N
Show InChI InChI=1S/C8H6N6/c9-1-4-6(10)5-2-12-3-13-8(5)14-7(4)11/h2-3H,(H4,10,11,12,13,14)
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n/an/a 1.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus NAD(+)-dependent DNA ligase


Bioorg Med Chem Lett 25: 5172-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.075
BindingDB Entry DOI: 10.7270/Q2KD20RN
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444688
PNG
(CHEMBL3098810)
Show SMILES NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1
Show InChI InChI=1S/C9H8N4O2S/c10-7-3-1-5(9(12)15)16-6(3)4(2-13-7)8(11)14/h1-2H,(H2,10,13)(H2,11,14)(H2,12,15)
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n/an/a 1.50E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus LigA


Bioorg Med Chem Lett 24: 360-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.007
BindingDB Entry DOI: 10.7270/Q20866R0
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444579
PNG
(CHEMBL3099712)
Show SMILES FC(F)(F)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(14-6)7-12-4-13-15-7/h1-4H,(H,12,13,15)
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n/an/a 1.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


Citation and Details

Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
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