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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase 2'   
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 2


(Homo sapiens)
BDBM50140666
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
PDB
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n/an/a 100n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140668
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
PDB
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n/an/a 300n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140666
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140667
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140673
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140669
PNG
((2S,5R,6S)-6-Mercapto-3,3-dimethyl-4,4,7-trioxo-4l...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](S)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S2/c1-8(2)4(7(11)12)9-5(10)3(15)6(9)16(8,13)14/h3-4,6,15H,1-2H3,(H,11,12)/t3-,4-,6+/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140667
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140668
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140670
PNG
((2S,5R,6S)-6-Mercapto-3,3-dimethyl-7-oxo-4-thia-1-...)
Show SMILES CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H11NO3S2/c1-8(2)4(7(11)12)9-5(10)3(13)6(9)14-8/h3-4,6,13H,1-2H3,(H,11,12)/t3-,4-,6+/m0/s1
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n/an/a 1.72E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140665
PNG
((2S,5R,6R)-6-Mercapto-3,3-dimethyl-7-oxo-4-thia-1-...)
Show SMILES CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H11NO3S2/c1-8(2)4(7(11)12)9-5(10)3(13)6(9)14-8/h3-4,6,13H,1-2H3,(H,11,12)/t3-,4+,6-/m1/s1
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n/an/a 1.78E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140673
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 3.21E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140670
PNG
((2S,5R,6S)-6-Mercapto-3,3-dimethyl-7-oxo-4-thia-1-...)
Show SMILES CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H11NO3S2/c1-8(2)4(7(11)12)9-5(10)3(13)6(9)14-8/h3-4,6,13H,1-2H3,(H,11,12)/t3-,4-,6+/m0/s1
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n/an/a 3.69E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140665
PNG
((2S,5R,6R)-6-Mercapto-3,3-dimethyl-7-oxo-4-thia-1-...)
Show SMILES CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H11NO3S2/c1-8(2)4(7(11)12)9-5(10)3(13)6(9)14-8/h3-4,6,13H,1-2H3,(H,11,12)/t3-,4+,6-/m1/s1
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n/an/a 4.14E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50076678
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a 7.23E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140669
PNG
((2S,5R,6S)-6-Mercapto-3,3-dimethyl-4,4,7-trioxo-4l...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](S)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S2/c1-8(2)4(7(11)12)9-5(10)3(15)6(9)16(8,13)14/h3-4,6,15H,1-2H3,(H,11,12)/t3-,4-,6+/m0/s1
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n/an/a 1.06E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50076678
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50157692
PNG
(CHEMBL1439 | CL-307579 | Sodium; (2S,3S,5R)-3-meth...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na]
Show InChI InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50076672
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140671
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140672
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140672
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50076672
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50157692
PNG
(CHEMBL1439 | CL-307579 | Sodium; (2S,3S,5R)-3-meth...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na]
Show InChI InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140671
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


Citation and Details
More data for this
Ligand-Target Pair