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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase II'   
Target
(Institution)
LigandTarget
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
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421214
PNG
(CHEMBL2087633)
Show SMILES Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C10H10N2O2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5,11H2,(H,13,14)/t8-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 2.58E+4n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421216
PNG
(CHEMBL2087635)
Show SMILES CC(C)(C)OC(=O)Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(20)16-10-6-4-5-9(7-10)12-17-11(8-22-12)13(18)19/h4-7,11H,8H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
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n/an/a 7.41E+4n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 1.59E+5n/an/an/an/an/an/a



Baylor University





Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 1.68E+5n/an/an/an/an/an/a



Baylor University





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More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421219
PNG
(CHEMBL2087637)
Show SMILES CC(C)(C)OC(=O)NCC1=N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C10H16N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h6H,4-5H2,1-3H3,(H,11,15)(H,13,14)/t6-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421218
PNG
(CHEMBL2087636)
Show SMILES COc1cccc(CC(=O)NCC2=N[C@@H](CS2)C(O)=O)c1
Show InChI InChI=1S/C14H16N2O4S/c1-20-10-4-2-3-9(5-10)6-12(17)15-7-13-16-11(8-21-13)14(18)19/h2-5,11H,6-8H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421217
PNG
(CHEMBL2086406)
Show SMILES OC(=O)[C@@H]1CSC(CNC(=O)Cc2ccccc2)=N1
Show InChI InChI=1S/C13H14N2O3S/c16-11(6-9-4-2-1-3-5-9)14-7-12-15-10(8-19-12)13(17)18/h1-5,10H,6-8H2,(H,14,16)(H,17,18)/t10-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421215
PNG
(CHEMBL2087634)
Show SMILES CC(=O)Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C12H12N2O3S/c1-7(15)13-9-4-2-3-8(5-9)11-14-10(6-18-11)12(16)17/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421227
PNG
(CHEMBL2087638)
Show SMILES OC(=O)[C@@H]1CSC(CNC(=O)OCc2ccccc2)=N1
Show InChI InChI=1S/C13H14N2O4S/c16-12(17)10-8-20-11(15-10)6-14-13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,16,17)/t10-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421226
PNG
(CHEMBL79962)
Show SMILES OC(=O)[C@@H]1CSC(=N1)c1ccccc1O
Show InChI InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421223
PNG
(CHEMBL2087630)
Show SMILES OC(=O)[C@@H]1CSC(Cc2ccccc2)N1
Show InChI InChI=1S/C11H13NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10?/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421221
PNG
(CHEMBL1722922)
Show SMILES OC(=O)c1csc(Cc2ccccc2)n1
Show InChI InChI=1S/C11H9NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421225
PNG
(CHEMBL2087632)
Show SMILES OC(=O)[C@@H]1CSC(=N1)c1ccc(Br)cc1
Show InChI InChI=1S/C10H8BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14)/t8-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421229
PNG
(CHEMBL2087631)
Show SMILES OC(=O)[C@@H]1CSC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H8ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14)/t8-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421224
PNG
(CHEMBL154191)
Show SMILES OC(=O)[C@@H]1CSC(N1)c1ccccc1
Show InChI InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)/t8-,9?/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM63710
PNG
(2-phenyl-1,3-thiazole-4-carboxylic acid | 2-phenyl...)
Show SMILES OC(=O)c1csc(n1)-c1ccccc1
Show InChI InChI=1S/C10H7NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421228
PNG
(CHEMBL2087323)
Show SMILES OC(=O)[C@@H]1CSC(Cc2ccccc2)=N1
Show InChI InChI=1S/C11H11NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421220
PNG
(CHEMBL2087628)
Show SMILES OC(=O)[C@@H]1CSC(=N1)c1ccccc1
Show InChI InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421222
PNG
(CHEMBL2087629)
Show SMILES OC(=O)[C@H]1CSC(=N1)c1ccccc1
Show InChI InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 2.04E+5n/an/an/an/an/an/a



Baylor University





Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 2.35E+5n/an/an/an/an/an/a



Baylor University





Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 2.90E+5n/an/an/an/an/an/a



Baylor University





Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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n/an/a 3.67E+5n/an/an/an/an/an/a



Baylor University





Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50330325
PNG
(2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetr...)
Show SMILES OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
Show InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
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n/an/a 1.06E+6n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate after 12 hrs by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50421214
PNG
(CHEMBL2087633)
Show SMILES Nc1cccc(c1)C1=N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C10H10N2O2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5,11H2,(H,13,14)/t8-/m0/s1
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5.10E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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PubMed
1.79E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


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Ligand-Target Pair
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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8.50E+4n/an/an/an/an/an/an/an/a



Baylor University





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More data for this
Ligand-Target Pair