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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'mccloskey' and Initial = 'l'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peptide deformylase


(Escherichia coli)
BDBM50535516
PNG
(CHEMBL4542964)
Show SMILES CCC(=O)[C@@H](NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC(C)C)CC(O)=O)C(C)C
Show InChI InChI=1S/C20H35N3O5/c1-6-16(24)18(13(4)5)22-19(27)15-8-7-9-21-23(15)20(28)14(10-12(2)3)11-17(25)26/h12-15,18,21H,6-11H2,1-5H3,(H,22,27)(H,25,26)/t14-,15+,18+/m1/s1
PDB
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60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PDF


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535514
PNG
(CHEMBL4458398)
Show SMILES Cc1nc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)sc1C
Show InChI InChI=1S/C20H31N5O4S/c1-13-14(2)30-20(22-13)23-18(27)17-8-5-9-21-25(17)19(28)16(11-24(29)12-26)10-15-6-3-4-7-15/h12,15-17,21,29H,3-11H2,1-2H3,(H,22,23,27)/t16-,17+/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535505
PNG
(CHEMBL4462876)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cnccn1)C=O
Show InChI InChI=1S/C19H28N6O4/c26-13-24(29)12-15(10-14-4-1-2-5-14)19(28)25-16(6-3-7-22-25)18(27)23-17-11-20-8-9-21-17/h8-9,11,13-16,22,29H,1-7,10,12H2,(H,21,23,27)/t15-,16+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535509
PNG
(CHEMBL4457234)
Show SMILES CCc1nnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
Show InChI InChI=1S/C19H30N6O4S/c1-2-16-22-23-19(30-16)21-17(27)15-8-5-9-20-25(15)18(28)14(11-24(29)12-26)10-13-6-3-4-7-13/h12-15,20,29H,2-11H2,1H3,(H,21,23,27)/t14-,15+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535513
PNG
(CHEMBL4572153)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1
Show InChI InChI=1S/C21H33N7O4/c1-26(2)19-11-18(22-13-23-19)25-20(30)17-8-5-9-24-28(17)21(31)16(12-27(32)14-29)10-15-6-3-4-7-15/h11,13-17,24,32H,3-10,12H2,1-2H3,(H,22,23,25,30)/t16-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535512
PNG
(CHEMBL4434997)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1)C=O
Show InChI InChI=1S/C19H28N6O4/c26-13-24(29)11-15(10-14-4-1-2-5-14)19(28)25-16(6-3-8-22-25)18(27)23-17-7-9-20-12-21-17/h7,9,12-16,22,29H,1-6,8,10-11H2,(H,20,21,23,27)/t15-,16+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535508
PNG
(CHEMBL4518477)
Show SMILES Cc1ccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)nc1
Show InChI InChI=1S/C21H31N5O4/c1-15-8-9-19(22-12-15)24-20(28)18-7-4-10-23-26(18)21(29)17(13-25(30)14-27)11-16-5-2-3-6-16/h8-9,12,14,16-18,23,30H,2-7,10-11,13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535497
PNG
(CHEMBL4466084)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1)C=O
Show InChI InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535518
PNG
(CHEMBL4448951)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1)C=O
Show InChI InChI=1S/C19H28N6O4/c26-13-24(29)12-15(11-14-5-1-2-6-14)19(28)25-16(7-3-10-21-25)18(27)22-17-8-4-9-20-23-17/h4,8-9,13-16,21,29H,1-3,5-7,10-12H2,(H,22,23,27)/t15-,16+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535515
PNG
(CHEMBL4559778)
Show SMILES Cc1ccnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
Show InChI InChI=1S/C21H31N5O4/c1-15-8-10-22-19(11-15)24-20(28)18-7-4-9-23-26(18)21(29)17(13-25(30)14-27)12-16-5-2-3-6-16/h8,10-11,14,16-18,23,30H,2-7,9,12-13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535500
PNG
(CHEMBL4568739)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1)C=O
Show InChI InChI=1S/C20H28FN5O4/c21-16-7-8-18(22-11-16)24-19(28)17-6-3-9-23-26(17)20(29)15(12-25(30)13-27)10-14-4-1-2-5-14/h7-8,11,13-15,17,23,30H,1-6,9-10,12H2,(H,22,24,28)/t15-,17+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535504
PNG
(CHEMBL4565584)
Show SMILES CN1CCN(CC1)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1
Show InChI InChI=1S/C24H38N8O4/c1-29-9-11-30(12-10-29)22-14-21(25-16-26-22)28-23(34)20-7-4-8-27-32(20)24(35)19(15-31(36)17-33)13-18-5-2-3-6-18/h14,16-20,27,36H,2-13,15H2,1H3,(H,25,26,28,34)/t19-,20+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535501
PNG
(CHEMBL4435970)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1)C=O
Show InChI InChI=1S/C21H30N4O4/c26-15-24(29)14-17(13-16-7-4-5-8-16)21(28)25-19(11-6-12-22-25)20(27)23-18-9-2-1-3-10-18/h1-3,9-10,15-17,19,22,29H,4-8,11-14H2,(H,23,27)/t17-,19+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535511
PNG
(CHEMBL4447270)
Show SMILES CN(C)c1cncc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
Show InChI InChI=1S/C21H33N7O4/c1-26(2)19-12-22-11-18(24-19)25-20(30)17-8-5-9-23-28(17)21(31)16(13-27(32)14-29)10-15-6-3-4-7-15/h11-12,14-17,23,32H,3-10,13H2,1-2H3,(H,24,25,30)/t16-,17+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535499
PNG
(CHEMBL4437963)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)N1CCCCC1)C=O
Show InChI InChI=1S/C20H34N4O4/c25-15-23(28)14-17(13-16-7-2-3-8-16)19(26)24-18(9-6-10-21-24)20(27)22-11-4-1-5-12-22/h15-18,21,28H,1-14H2/t17-,18+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535503
PNG
(CHEMBL4454464)
Show SMILES CN1CCN(CC1)c1cncc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
Show InChI InChI=1S/C24H38N8O4/c1-29-9-11-30(12-10-29)22-15-25-14-21(27-22)28-23(34)20-7-4-8-26-32(20)24(35)19(16-31(36)17-33)13-18-5-2-3-6-18/h14-15,17-20,26,36H,2-13,16H2,1H3,(H,27,28,34)/t19-,20+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535506
PNG
(CHEMBL4440847)
Show SMILES CCCNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
Show InChI InChI=1S/C18H32N4O4/c1-2-9-19-17(24)16-8-5-10-20-22(16)18(25)15(12-21(26)13-23)11-14-6-3-4-7-14/h13-16,20,26H,2-12H2,1H3,(H,19,24)/t15-,16+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535502
PNG
(GSK-1322322B | GSK1322322 | GSK1322322B | LANOPEPD...)
Show SMILES Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(n1)N1CCN2CCOC[C@@H]2C1
Show InChI InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
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)
PDB
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n/an/a 15n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


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


(Staphylococcus aureus)
BDBM50535498
PNG
(CHEMBL4435803)
Show SMILES Cc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
Show InChI InChI=1S/C21H31N5O4/c1-15-6-4-10-22-19(15)24-20(28)18-9-5-11-23-26(18)21(29)17(13-25(30)14-27)12-16-7-2-3-8-16/h4,6,10,14,16-18,23,30H,2-3,5,7-9,11-13H2,1H3,(H,22,24,28)/t17-,18+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535510
PNG
(CHEMBL4471518)
Show SMILES CN(C(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O)c1ccccn1
Show InChI InChI=1S/C21H31N5O4/c1-24(19-10-4-5-11-22-19)21(29)18-9-6-12-23-26(18)20(28)17(14-25(30)15-27)13-16-7-2-3-8-16/h4-5,10-11,15-18,23,30H,2-3,6-9,12-14H2,1H3/t17-,18+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by absorbance detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535507
PNG
(CHEMBL4547624)
Show SMILES CN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
Show InChI InChI=1S/C22H34N6O4/c1-26(2)20-11-5-10-19(24-20)25-21(30)18-9-6-12-23-28(18)22(31)17(14-27(32)15-29)13-16-7-3-4-8-16/h5,10-11,15-18,23,32H,3-4,6-9,12-14H2,1-2H3,(H,24,25,30)/t17-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510295
PNG
(CHEMBL4443422)
Show SMILES Cc1sc(cc1C(=O)N[C@@H](CN)c1ccccc1)-c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50535517
PNG
(CHEMBL4474270)
Show SMILES OB1OCc2c1cccc2NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
Show InChI InChI=1S/C22H31BN4O6/c28-14-26(32)12-16(11-15-5-1-2-6-15)22(30)27-20(9-4-10-24-27)21(29)25-19-8-3-7-18-17(19)13-33-23(18)31/h3,7-8,14-16,20,24,31-32H,1-2,4-6,9-13H2,(H,25,29)/t16-,20+/m1/s1
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF by fluorescence detection assay


Bioorg Med Chem Lett 29: 2410-2414 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.028
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510294
PNG
(CHEMBL4592805)
Show SMILES NC(=N)NC[C@H](Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C22H19ClN4O2/c23-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(27-29-19)28-20(13-26-22(24)25)14-6-2-1-3-7-14/h1-12,20H,13H2,(H4,24,25,26)/t20-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510288
PNG
(CHEMBL4445556)
Show SMILES NC[C@H](Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
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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n/an/a 220n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
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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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


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


(Escherichia coli (strain K12))
BDBM50510292
PNG
(CHEMBL4471339)
Show SMILES NC[C@H](Oc1noc2ncc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-17-9-5-4-8-15(17)14-10-16-19(23-12-14)26-24-20(16)25-18(11-22)13-6-2-1-3-7-13/h1-10,12,18H,11,22H2/t18-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510286
PNG
(CHEMBL4467227)
Show SMILES NCC(Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccn1
Show InChI InChI=1S/C20H16ClN3O2/c21-16-6-2-1-5-14(16)13-8-9-18-15(11-13)20(24-26-18)25-19(12-22)17-7-3-4-10-23-17/h1-11,19H,12,22H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510289
PNG
(CHEMBL4588294)
Show SMILES NC[C@H](Oc1n[nH]c2ccc(cc12)-c1ccccc1Cl)c1ccccc1
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510293
PNG
(CHEMBL4528547)
Show SMILES NC[C@H](Oc1noc2ccc(nc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-15-9-5-4-8-14(15)16-10-11-17-19(23-16)20(24-26-17)25-18(12-22)13-6-2-1-3-7-13/h1-11,18H,12,22H2/t18-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510287
PNG
(CHEMBL4468900)
Show SMILES NC[C@@H](c1ccccc1)n1cnc2c(csc2c1=O)-c1ccccc1Cl
Show InChI InChI=1S/C20H16ClN3OS/c21-16-9-5-4-8-14(16)15-11-26-19-18(15)23-12-24(20(19)25)17(10-22)13-6-2-1-3-7-13/h1-9,11-12,17H,10,22H2/t17-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510290
PNG
(CHEMBL4583055)
Show SMILES NCC(Nc1n[nH]c2ccc(cc12)-c1ccccc1Cl)c1ccccc1
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n/an/a 3.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50510293
PNG
(CHEMBL4528547)
Show SMILES NC[C@H](Oc1noc2ccc(nc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-15-9-5-4-8-14(15)16-10-11-17-19(23-16)20(24-26-17)25-18(12-22)13-6-2-1-3-7-13/h1-11,18H,12,22H2/t18-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by QPatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510296
PNG
(CHEMBL4592804)
Show SMILES Cn1nc(O[C@@H](CN)c2ccccc2)c2cc(ccc12)-c1ccccc1Cl
Show InChI InChI=1S/C22H20ClN3O/c1-26-20-12-11-16(17-9-5-6-10-19(17)23)13-18(20)22(25-26)27-21(14-24)15-7-3-2-4-8-15/h2-13,21H,14,24H2,1H3/t21-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50510295
PNG
(CHEMBL4443422)
Show SMILES Cc1sc(cc1C(=O)N[C@@H](CN)c1ccccc1)-c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by QPatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510291
PNG
(CHEMBL4553177)
Show SMILES Cn1nc(NC(CN)c2ccccc2)c2cc(ccc12)-c1ccccc1Cl
Show InChI InChI=1S/C22H21ClN4/c1-27-21-12-11-16(17-9-5-6-10-19(17)23)13-18(21)22(26-27)25-20(14-24)15-7-3-2-4-8-15/h2-13,20H,14,24H2,1H3,(H,25,26)
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n/an/a 7.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50510294
PNG
(CHEMBL4592805)
Show SMILES NC(=N)NC[C@H](Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C22H19ClN4O2/c23-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(27-29-19)28-20(13-26-22(24)25)14-6-2-1-3-7-14/h1-12,20H,13H2,(H4,24,25,26)/t20-/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by QPatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50510297
PNG
(CHEMBL4577405)
Show SMILES NC[C@H](Nc1nccc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C23H20ClN3/c24-21-9-5-4-8-19(21)18-11-10-16-12-13-26-23(20(16)14-18)27-22(15-25)17-6-2-1-3-7-17/h1-14,22H,15,25H2,(H,26,27)/t22-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based hi...


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50510295
PNG
(CHEMBL4443422)
Show SMILES Cc1sc(cc1C(=O)N[C@@H](CN)c1ccccc1)-c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
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



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50510293
PNG
(CHEMBL4528547)
Show SMILES NC[C@H](Oc1noc2ccc(nc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-15-9-5-4-8-14(15)16-10-11-17-19(23-16)20(24-26-17)25-18(12-22)13-6-2-1-3-7-13/h1-11,18H,12,22H2/t18-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444578
PNG
(CHEMBL3099706)
Show SMILES Clc1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-3-1-2-5(11-6)7-9-4-10-12-7/h1-4H,(H,9,10,12)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


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


(Staphylococcus aureus)
BDBM50444577
PNG
(CHEMBL3099711)
Show SMILES CC(F)(F)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C9H8F2N4/c1-9(10,11)7-4-2-3-6(14-7)8-12-5-13-15-8/h2-5H,1H3,(H,12,13,15)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50510288
PNG
(CHEMBL4445556)
Show SMILES NC[C@H](Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50510288
PNG
(CHEMBL4445556)
Show SMILES NC[C@H](Oc1noc2ccc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by QPatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50510292
PNG
(CHEMBL4471339)
Show SMILES NC[C@H](Oc1noc2ncc(cc12)-c1ccccc1Cl)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-17-9-5-4-8-15(17)14-10-16-19(23-12-14)26-24-20(16)25-18(11-22)13-6-2-1-3-7-13/h1-10,12,18H,11,22H2/t18-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay


Bioorg Med Chem Lett 29: 1407-1412 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.029
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444575
PNG
(CHEMBL3099710)
Show SMILES C1CC(C1)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C11H12N4/c1-3-8(4-1)9-5-2-6-10(14-9)11-12-7-13-15-11/h2,5-8H,1,3-4H2,(H,12,13,15)
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n/an/a 5.30E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Klebsiella pneumoniae)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Klebsiella pneumoniae UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pre...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
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