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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase 1' AND taxid = 1396   
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
Beta-lactamase 1


(Bacillus cereus)
BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285117
PNG
((2S,3R,5R,6S)-6-Chloro-3-chloromethyl-3-methyl-4,4...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9Cl2NO5S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285121
PNG
((2S,5R,6S)-6-Chloro-3,3-dimethyl-4,4,7-trioxo-4lam...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285115
PNG
((2S,3R,5R)-3-Chloromethyl-3-methyl-4,4,7-trioxo-4l...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H10ClNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/t5-,6+,8+/m1/s1
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n/an/a 2.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285115
PNG
((2S,3R,5R)-3-Chloromethyl-3-methyl-4,4,7-trioxo-4l...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H10ClNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/t5-,6+,8+/m1/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285117
PNG
((2S,3R,5R,6S)-6-Chloro-3-chloromethyl-3-methyl-4,4...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9Cl2NO5S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a 4.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285119
PNG
((2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-7-ox...)
Show SMILES C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9BrClNO3S/c1-8(2-10)4(7(13)14)11-5(12)3(9)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285113
PNG
((2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-4,4,...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Br)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9BrClNO5S/c1-8(2-10)4(7(13)14)11-5(12)3(9)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285121
PNG
((2S,5R,6S)-6-Chloro-3,3-dimethyl-4,4,7-trioxo-4lam...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
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n/an/a 1.50E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285120
PNG
((2S,3R,5R,6S)-3-Chloromethyl-6-fluoro-3-methyl-4,4...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](F)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9ClFNO5S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a>3.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285120
PNG
((2S,3R,5R,6S)-3-Chloromethyl-6-fluoro-3-methyl-4,4...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](F)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9ClFNO5S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a>3.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285113
PNG
((2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-4,4,...)
Show SMILES C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Br)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H9BrClNO5S/c1-8(2-10)4(7(13)14)11-5(12)3(9)6(11)17(8,15)16/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a 3.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285119
PNG
((2S,3R,5R,6S)-6-Bromo-3-chloromethyl-3-methyl-7-ox...)
Show SMILES C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9BrClNO3S/c1-8(2-10)4(7(13)14)11-5(12)3(9)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285118
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13ClN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285116
PNG
((2S,3R,5R,6S)-3-Chloromethyl-6-fluoro-3-methyl-7-o...)
Show SMILES C[C@@]1(CCl)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9ClFNO3S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285123
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13BrN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285118
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13ClN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285114
PNG
((2S,3R,5R,6S)-6-Chloro-3-chloromethyl-3-methyl-7-o...)
Show SMILES C[C@@]1(CCl)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9Cl2NO3S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285114
PNG
((2S,3R,5R,6S)-6-Chloro-3-chloromethyl-3-methyl-7-o...)
Show SMILES C[C@@]1(CCl)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9Cl2NO3S/c1-8(2-9)4(7(13)14)11-5(12)3(10)6(11)15-8/h3-4,6H,2H2,1H3,(H,13,14)/t3-,4-,6+,8-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285123
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13BrN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285122
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13FN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Beta-lactamase of Bacillus cereus (class A enzyme) with 10 minutes preincubation


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 1


(Bacillus cereus)
BDBM50285122
PNG
((2S,3R,5R,6S)-3-(Benzothiazol-2-ylsulfanylmethyl)-...)
Show SMILES C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C15H13FN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
n/an/a>5.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Beta-lactamase of Bacillus cereus (class A enzyme) without preincubation


Citation and Details
More data for this
Ligand-Target Pair