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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'finlay' and Initial = 'bb'   
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
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210347
PNG
(CHEMBL3921820)
Show SMILES Brc1ccc2[nH]c(NC(=O)c3cc4ccc(Br)cc4[nH]3)nc2c1
PDB

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n/an/a 2n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210352
PNG
(CHEMBL3897760)
Show SMILES Oc1ccc(Br)cc1C(=O)Nc1nc2ccc(Br)cc2s1
PDB

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n/an/a 3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210348
PNG
(CHEMBL3949603)
Show SMILES Brc1ccc2[nH]c(cc2c1)C(=O)Nc1nc2cc(Br)ccc2[nH]1
PDB

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n/an/a 3n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210350
PNG
(CHEMBL3898458)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(Br)cc2s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210353
PNG
(CHEMBL3933658)
Show SMILES Brc1ccc2cc([nH]c2c1)C(=O)\C=C\c1cc2ccccc2[nH]1
PDB

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n/an/a 5n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210342
PNG
(CHEMBL3925434)
Show SMILES COc1ccc(Br)cc1C(=O)Nc1nc2ccc(Br)cc2s1
PDB

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n/an/a 8n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210442
PNG
(CHEMBL3926448)
Show SMILES COc1ccc(Br)cc1\C=C\C(=O)c1cc2ccc(Br)cc2[nH]1
PDB

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n/an/a 8n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210340
PNG
(CHEMBL3932602)
Show SMILES Brc1ccc2[nH]c(cc2c1)C(=O)Nc1nc2cc(Br)ccc2s1
PDB

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n/an/a 8n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210441
PNG
(CHEMBL3939774)
Show SMILES Brc1ccc(NC(=O)c2cc3ccc(Br)cc3[nH]2)cc1
PDB

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n/an/a 10n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210349
PNG
(CHEMBL3978020)
Show SMILES Brc1ccc2nc(NC(=O)c3cc4ccccc4[nH]3)sc2c1
PDB

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n/an/a 11n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210339
PNG
(CHEMBL3952026)
Show SMILES Oc1ccc(Br)cc1C(=O)Nc1nc2cc(Br)ccc2[nH]1
PDB

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n/an/a 11n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210346
PNG
(CHEMBL3969320)
Show SMILES Oc1ccc(Br)cc1NC(=O)c1cc2ccc(Br)cc2[nH]1
PDB

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n/an/a 12n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210457
PNG
(CHEMBL3925374)
Show SMILES Oc1cc(Br)ccc1\C=C\C(=O)c1cc2ccc(Br)cc2[nH]1
PDB

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n/an/a 14n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402636
PNG
(CHEMBL2206712)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H11BrF3N3O2/c1-7(23-24-17(26)10-4-8(18)2-3-14(10)25)12-5-9-13(22-12)6-11(19)16(21)15(9)20/h2-6,22,25H,1H3,(H,24,26)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50192869
PNG
(CIS-3,4-DIHYDROHAMACANTHIN B)
Show SMILES Brc1ccc2c(c[nH]c2c1)[C@@H]1CNC(=O)[C@@H](N1)c1c[nH]c2cc(Br)ccc12 |r|
Show InChI InChI=1/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/s2
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402630
PNG
(CHEMBL2206719)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(15-7-11-3-4-13(20)9-16(11)23(15)2)21-22-18(25)14-8-12(19)5-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
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n/an/a 17n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402598
PNG
(CHEMBL2206157)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H18BrN3O2/c1-2-18(20-11-15-9-16(23)7-8-19(15)24-20)25-26-22(28)17-10-13-5-3-4-6-14(13)12-21(17)27/h3-12,24,27H,2H2,1H3,(H,26,28)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402638
PNG
(CHEMBL2206709)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-5-9-4-12(19)13(20)7-15(9)21-14)22-23-17(25)11-6-10(18)2-3-16(11)24/h2-7,21,24H,1H3,(H,23,25)
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n/an/a 20n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210439
PNG
(CHEMBL3907484)
Show SMILES Brc1ccc2[nH]c(cc2c1)C(=O)Nc1nc2ccc(Br)cc2s1
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n/an/a 23n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402637
PNG
(CHEMBL2206710)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H12BrF2N3O2/c1-8(14-7-10-13(21-14)4-3-12(19)16(10)20)22-23-17(25)11-6-9(18)2-5-15(11)24/h2-7,21,24H,1H3,(H,23,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402639
PNG
(CHEMBL2206708)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(14-6-10-2-3-12(19)8-15(10)20-14)21-22-17(24)13-7-11(18)4-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210356
PNG
(CHEMBL3898387)
Show SMILES Oc1ccc(Br)cc1\C=C\C(=O)c1cc2ccc(Br)cc2[nH]1
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402600
PNG
(CHEMBL2206155)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H16BrN3O2/c1-12(19-10-15-8-16(22)6-7-18(15)23-19)24-25-21(27)17-9-13-4-2-3-5-14(13)11-20(17)26/h2-11,23,26H,1H3,(H,25,27)
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n/an/a 26n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402599
PNG
(CHEMBL2206156)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2[nH]1 |w:3.3|
Show InChI InChI=1S/C22H16F3N3O2/c1-2-16(18-9-13-17(26-18)10-15(23)21(25)20(13)24)27-28-22(30)14-7-11-5-3-4-6-12(11)8-19(14)29/h3-10,26,29H,2H2,1H3,(H,28,30)
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n/an/a 31n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402601
PNG
(CHEMBL2206154)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C21H17N3O2/c1-13(19-11-16-8-4-5-9-18(16)22-19)23-24-21(26)17-10-14-6-2-3-7-15(14)12-20(17)25/h2-12,22,25H,1H3,(H,24,26)
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n/an/a 42n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210351
PNG
(CHEMBL3916448)
Show SMILES Oc1c(Br)cccc1C(=O)Nc1nc2ccc(Br)cc2s1
PDB

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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402642
PNG
(CHEMBL2206703)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrIN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402607
PNG
(CHEMBL2206141)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H15Br2N3O2/c1-2-14(16-8-10-7-11(19)3-5-15(10)21-16)22-23-18(25)13-9-12(20)4-6-17(13)24/h3-9,21,24H,2H2,1H3,(H,23,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402643
PNG
(CHEMBL2206702)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-7-10-6-11(18)2-4-14(10)20-15)21-22-17(24)13-8-12(19)3-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402645
PNG
(CHEMBL2206725)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrFN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210440
PNG
(CHEMBL3960096)
Show SMILES Brc1ccc2sc(NC(=O)c3cc4ccccc4[nH]3)nc2c1
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402594
PNG
(CHEMBL2206161)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:3.3|
Show InChI InChI=1S/C23H18F3N3O2/c1-3-17(19-10-14-18(29(19)2)11-16(24)22(26)21(14)25)27-28-23(31)15-8-12-6-4-5-7-13(12)9-20(15)30/h4-11,30H,3H2,1-2H3,(H,28,31)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402646
PNG
(CHEMBL2206726)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13BrClN3O2/c1-9(15-7-10-6-12(19)3-4-14(10)20-15)21-22-17(24)13-8-11(18)2-5-16(13)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402627
PNG
(CHEMBL2206722)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402595
PNG
(CHEMBL2206160)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C22H16F3N3O2/c1-11(17-9-14-18(28(17)2)10-16(23)21(25)20(14)24)26-27-22(30)15-7-12-5-3-4-6-13(12)8-19(15)29/h3-10,29H,1-2H3,(H,27,30)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210344
PNG
(BROMODEOXYTOPSENTIN)
Show SMILES Brc1ccc2c(c[nH]c2c1)-c1cnc([nH]1)C(=O)c1c[nH]c2ccccc12
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402629
PNG
(CHEMBL2206720)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-11(19)3-4-17(12)25)15-6-10-5-13(20)14(21)8-16(10)24(15)2/h3-8,25H,1-2H3,(H,23,26)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402617
PNG
(CHEMBL2206174)
Show SMILES CCOc1ccc(Br)cc1C(=O)NN=C(C)c1cc2ccccc2[nH]1 |w:13.13|
Show InChI InChI=1S/C19H18BrN3O2/c1-3-25-18-9-8-14(20)11-15(18)19(24)23-22-12(2)17-10-13-6-4-5-7-16(13)21-17/h4-11,21H,3H2,1-2H3,(H,23,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402615
PNG
(CHEMBL2206176)
Show SMILES CC(=NNC(=O)c1ccccc1OCC#C)c1cc2cc(Br)ccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C20H16BrN3O2/c1-3-10-26-19-7-5-4-6-16(19)20(25)24-23-13(2)18-12-14-11-15(21)8-9-17(14)22-18/h1,4-9,11-12,22H,10H2,2H3,(H,24,25)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402614
PNG
(CHEMBL2206177)
Show SMILES CC(=NNC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H13Br2N3O2/c1-9(15-6-10-4-2-3-5-14(10)20-15)21-22-17(24)12-7-11(18)8-13(19)16(12)23/h2-8,20,23H,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402596
PNG
(CHEMBL2206159)
Show SMILES CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:3.3|
Show InChI InChI=1S/C23H20BrN3O2/c1-3-19(21-12-16-10-17(24)8-9-20(16)27(21)2)25-26-23(29)18-11-14-6-4-5-7-15(14)13-22(18)28/h4-13,28H,3H2,1-2H3,(H,26,29)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402644
PNG
(CHEMBL2206724)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C17H14BrN3O2/c1-10(15-8-11-4-2-3-5-14(11)19-15)20-21-17(23)13-9-12(18)6-7-16(13)22/h2-9,19,22H,1H3,(H,21,23)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402624
PNG
(CHEMBL2206164)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1 |w:2.2|
Show InChI InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)
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n/an/a 91n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210345
PNG
(CHEMBL3903225)
Show SMILES Brc1ccc(cc1)-c1c[nH]c2cc(Br)ccc12
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402597
PNG
(CHEMBL2206158)
Show SMILES CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C22H18BrN3O2/c1-13(20-11-16-9-17(23)7-8-19(16)26(20)2)24-25-22(28)18-10-14-5-3-4-6-15(14)12-21(18)27/h3-12,27H,1-2H3,(H,25,28)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210464
PNG
(CHEMBL3958246)
Show SMILES Oc1c(Br)cccc1NC(=O)c1cc2ccc(Br)cc2[nH]1
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402609
PNG
(CHEMBL2206139)
Show SMILES CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 |w:3.3|
Show InChI InChI=1S/C18H16BrN3O2/c1-2-14(16-9-11-5-3-4-6-15(11)20-16)21-22-18(24)13-10-12(19)7-8-17(13)23/h3-10,20,23H,2H2,1H3,(H,22,24)
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50210456
PNG
(CHEMBL3945342)
Show SMILES Oc1cc(Br)ccc1C(=O)\C=C\c1cc2ccc(Br)cc2[nH]1
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Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphylococcus aureus MRSA252 pyruvate kinase expressed in Escherichia coli BL2...


Eur J Med Chem 125: 1-13 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.018
BindingDB Entry DOI: 10.7270/Q2CC12P0
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402628
PNG
(CHEMBL2206721)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H14BrF2N3O2/c1-9(22-23-18(26)12-7-10(19)3-6-16(12)25)15-8-11-14(24(15)2)5-4-13(20)17(11)21/h3-8,25H,1-2H3,(H,23,26)
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n/an/a 145n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
Pyruvate kinase


(Staphylococcus aureus (strain MRSA252))
BDBM50402632
PNG
(CHEMBL2206716)
Show SMILES CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C |w:2.2|
Show InChI InChI=1S/C18H15Br2N3O2/c1-10(16-8-11-7-12(19)3-5-15(11)23(16)2)21-22-18(25)14-9-13(20)4-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 146n/an/an/an/an/an/a



Simon Fraser University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay


Bioorg Med Chem 20: 7069-82 (2012)


Article DOI: 10.1016/j.bmc.2012.10.002
BindingDB Entry DOI: 10.7270/Q2NZ88ST
More data for this
Ligand-Target Pair
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