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Compile Data Set for Download or QSAR

Found 125 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase type 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
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50191383
PNG
((5R),(6Z)-6-(5,6-dihydro-8H-imidazo[2,1-c]-[1,4]th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2CCSCc2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-8(12-16(11)9(5-21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50149466
PNG
(CHEMBL124416 | Sodium; (R)-6-[1-(5,6-dihydro-4H-py...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCn2n1
Show InChI InChI=1S/C13H11N3O3S/c17-11-9(12-16(11)10(6-20-12)13(18)19)5-7-4-8-2-1-3-15(8)14-7/h4-6,12H,1-3H2,(H,18,19)/p-1/b9-5-/t12-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class B (CCRA) beta-Lactamases


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


(Bacteroides fragilis)
BDBM50191389
PNG
(6-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylene...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CN(CCc2s1)c1cc2COCCc2s1
Show InChI InChI=1S/C21H18N2O4S3/c24-19-14(20-23(19)15(10-28-20)21(25)26)7-13-5-11-8-22(3-1-16(11)29-13)18-6-12-9-27-4-2-17(12)30-18/h5-7,10,20H,1-4,8-9H2,(H,25,26)/p-1/b14-7-/t20-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191385
PNG
((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191390
PNG
((5R),(6Z)-6-(5,5-dioxo-4,5,6,7-tetrahydro-5'6-pyra...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CS(=O)(=O)CCn2n1
Show InChI InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191379
PNG
((5R)(6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]-th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCCn2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191386
PNG
((5R)(6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo-[1,5-...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCCn2n1
Show InChI InChI=1S/C14H13N3O3S/c18-12-10(13-17(12)11(7-21-13)14(19)20)6-8-5-9-3-1-2-4-16(9)15-8/h5-7,13H,1-4H2,(H,19,20)/p-1/b10-6-/t13-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191378
PNG
(CHEMBL212163 | sodium (R,E)-6-((6,8-dihydro-5H-imi...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C/c1cn2CCOCc2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3+/t12-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50149468
PNG
(CHEMBL263746 | Sodium; (R)-6-[1-(5,6-dihydro-8H-im...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cnc2COCCn12
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class B (CCRA) beta-Lactamases


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


(Bacteroides fragilis)
BDBM50157693
PNG
((5R,6Z)-6-[(7-chloroimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES [Na]OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c(n1)sc1cc(Cl)ccc21
Show InChI InChI=1S/C16H8ClN3O3S2.Na/c17-7-1-2-10-12(3-7)25-16-18-8(5-19(10)16)4-9-13(21)20-11(15(22)23)6-24-14(9)20;/h1-6,14H,(H,22,23);/q;+1/p-1/b9-4-;/t14-;/m1./s1
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n/an/a 74n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191381
PNG
((5R,6Z)-6-{[5-(4-methoxybenzyl)-4,5,6,7-tetrahydro...)
Show SMILES COc1ccc(CN2CCc3sc(\C=C4/[C@H]5SC=C(N5C4=O)C([O-])=O)cc3C2)cc1
Show InChI InChI=1S/C22H20N2O4S2/c1-28-15-4-2-13(3-5-15)10-23-7-6-19-14(11-23)8-16(30-19)9-17-20(25)24-18(22(26)27)12-29-21(17)24/h2-5,8-9,12,21H,6-7,10-11H2,1H3,(H,26,27)/p-1/b17-9-/t21-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50157688
PNG
((5R,6Z)-6-[(7-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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n/an/a 103n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191384
PNG
((5R),(6E)-6-(5,6-dihydro-8H-imidazo[2,1-c][1,4]thi...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C/c1cn2CCSCc2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-8(12-16(11)9(5-21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b8-3+/t12-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191387
PNG
((5R),(6Z)-6-(7-methyl-5,6,7,8-tetrahydroimidazo[1,...)
Show SMILES CN1CCn2cc(\C=C3/[C@H]4SC=C(N4C3=O)C([O-])=O)nc2C1
Show InChI InChI=1S/C14H14N4O3S/c1-16-2-3-17-5-8(15-11(17)6-16)4-9-12(19)18-10(14(20)21)7-22-13(9)18/h4-5,7,13H,2-3,6H2,1H3,(H,20,21)/p-1/b9-4-/t13-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191388
PNG
((5R)(6Z)-6-(6,7-5H-dihydropyrazolo[5,1-b]-oxazin-2...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2OCCCn2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)4-7-5-10-15(14-7)2-1-3-20-10/h4-6,12H,1-3H2,(H,18,19)/p-1/b8-4-/t12-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174227
PNG
(CHEMBL3810052)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2)cc1
Show InChI InChI=1S/C20H22N4OS/c1-2-3-7-15-10-12-17(13-11-15)21-18(25)14-26-20-22-19(23-24-20)16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3,(H,21,25)(H,22,23,24)
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n/an/a 150n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174182
PNG
(CHEMBL3809576)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-10-4-3-5-11(8-10)18-14(23)9-24-16-19-15(20-21-16)12-6-1-2-7-13(12)22/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 160n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174181
PNG
(CHEMBL3809806)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2N)cc1
Show InChI InChI=1S/C20H23N5OS/c1-2-3-6-14-9-11-15(12-10-14)22-18(26)13-27-20-23-19(24-25-20)16-7-4-5-8-17(16)21/h4-5,7-12H,2-3,6,13,21H2,1H3,(H,22,26)(H,23,24,25)
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n/an/a 160n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174186
PNG
(CHEMBL3808671)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2O)cc1
Show InChI InChI=1S/C20H22N4O2S/c1-2-3-6-14-9-11-15(12-10-14)21-18(26)13-27-20-22-19(23-24-20)16-7-4-5-8-17(16)25/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,21,26)(H,22,23,24)
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n/an/a 160n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174191
PNG
(CHEMBL3809719)
Show SMILES Cc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1O
Show InChI InChI=1S/C17H16N4O2S/c1-11-6-2-4-8-13(11)18-15(23)10-24-17-19-16(20-21-17)12-7-3-5-9-14(12)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
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n/an/a 160n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50191377
PNG
((5R),(6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CNCCn2n1
Show InChI InChI=1S/C13H12N4O3S/c18-11-9(12-17(11)10(6-21-12)13(19)20)4-7-3-8-5-14-1-2-16(8)15-7/h3-4,6,12,14H,1-2,5H2,(H,19,20)/p-1/b9-4-/t12-/m1/s1
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n/an/a 162n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174230
PNG
(CHEMBL3809713)
Show SMILES O=C(CSc1nnc([nH]1)-c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C16H14N4OS/c21-14(17-13-9-5-2-6-10-13)11-22-16-18-15(19-20-16)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,21)(H,18,19,20)
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n/an/a 170n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174229
PNG
(CHEMBL3808678)
Show SMILES Cc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C17H16N4OS/c1-12-7-5-6-10-14(12)18-15(22)11-23-17-19-16(20-21-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21)
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n/an/a 190n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174312
PNG
(CHEMBL3809860)
Show SMILES Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C16H14ClN5OS/c17-10-4-3-5-11(8-10)19-14(23)9-24-16-20-15(21-22-16)12-6-1-2-7-13(12)18/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
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n/an/a 230n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class B (CCRA) beta-Lactamases


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


(Bacteroides fragilis)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50157691
PNG
((5R,6Z)-6-[(7-methoxyimidazo[2,1-b][1,3]-benzothia...)
Show SMILES COc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O4S2.Na/c1-24-9-2-3-11-13(5-9)26-17-18-8(6-19(11)17)4-10-14(21)20-12(16(22)23)7-25-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-4-;/t15-;/m1./s1
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n/an/a 250n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50191382
PNG
((5R,6Z)-7-oxo-6-{[5-(pyridin-3-ylmethyl)-4,5,6,7-t...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CN(Cc3cccnc3)CCc2s1
Show InChI InChI=1S/C20H17N3O3S2/c24-18-15(19-23(18)16(11-27-19)20(25)26)7-14-6-13-10-22(5-3-17(13)28-14)9-12-2-1-4-21-8-12/h1-2,4,6-8,11,19H,3,5,9-10H2,(H,25,26)/p-1/b15-7-/t19-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50008098
PNG
(CHEMBL3234725)
Show SMILES C(c1ccc(cc1)-c1ccccc1-c1nnn[nH]1)n1c2ccccc2c2ccccc12
Show InChI InChI=1S/C26H19N5/c1-2-10-23(26-27-29-30-28-26)20(7-1)19-15-13-18(14-16-19)17-31-24-11-5-3-8-21(24)22-9-4-6-12-25(22)31/h1-16H,17H2,(H,27,28,29,30)
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n/an/a 300n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacteroides fragilis metallo-beta-lactamase CcrA


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


(Bacteroides fragilis)
BDBM50191380
PNG
(CHEMBL379440 | sodium (R,E)-7-oxo-6-((5,6,7,8-tetr...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C/c1cn2CCNCc2n1
Show InChI InChI=1S/C13H12N4O3S/c18-11-8(12-17(11)9(6-21-12)13(19)20)3-7-5-16-2-1-14-4-10(16)15-7/h3,5-6,12,14H,1-2,4H2,(H,19,20)/p-1/b8-3+/t12-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Bacteroides fragilis)
BDBM50149469
PNG
(CHEMBL331090 | Sodium; (R)-7-oxo-6-[1-(5,6,7,8-tet...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cnc2CNCCn12
Show InChI InChI=1S/C13H12N4O3S/c18-11-8(12-17(11)9(6-21-12)13(19)20)3-7-4-15-10-5-14-1-2-16(7)10/h3-4,6,12,14H,1-2,5H2,(H,19,20)/p-1/b8-3-/t12-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class B (CCRA) beta-Lactamases


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


(Klebsiella pneumoniae)
BDBM50174311
PNG
(CHEMBL3808891)
Show SMILES Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
Show InChI InChI=1S/C16H15N5OS/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)23-10-14(22)18-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,22)(H,19,20,21)
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n/an/a 330n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50157689
PNG
((5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-2-ylmet...)
Show SMILES [Na]OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c(n1)sc1ccccc21
Show InChI InChI=1S/C16H9N3O3S2.Na/c20-13-9(14-19(13)11(7-23-14)15(21)22)5-8-6-18-10-3-1-2-4-12(10)24-16(18)17-8;/h1-7,14H,(H,21,22);/q;+1/p-1/b9-5-;/t14-;/m1./s1
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n/an/a 350n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174195
PNG
(CHEMBL3809469)
Show SMILES Clc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C16H13ClN4OS/c17-12-8-4-5-9-13(12)18-14(22)10-23-16-19-15(20-21-16)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)(H,19,20,21)
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n/an/a 350n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50157694
PNG
((5R,6Z)-6-[(7-fluoroimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Fc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C16H8FN3O3S2.Na/c17-7-1-2-10-12(3-7)25-16-18-8(5-19(10)16)4-9-13(21)20-11(15(22)23)6-24-14(9)20;/h1-6,14H,(H,22,23);/q;+1/p-1/b9-4-;/t14-;/m1./s1
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n/an/a 370n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


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


(Klebsiella pneumoniae)
BDBM50174175
PNG
(CHEMBL3808813)
Show SMILES Oc1ccc(cc1)-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-11-2-1-3-12(8-11)18-14(23)9-24-16-19-15(20-21-16)10-4-6-13(22)7-5-10/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 370n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50157687
PNG
((5R,6Z)-6-[(5-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1cccc2sc3nc(\C=C4/[C@H]5SC=C(N5C4=O)C(=O)O[Na])cn3c12
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-3-2-4-12-13(8)19-6-9(18-17(19)25-12)5-10-14(21)20-11(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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n/an/a 370n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174192
PNG
(CHEMBL3809609)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
Show InChI InChI=1S/C16H14N4O2S/c21-13-9-5-4-8-12(13)15-18-16(20-19-15)23-10-14(22)17-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,17,22)(H,18,19,20)
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n/an/a 420n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174309
PNG
(CHEMBL3810122)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1N
Show InChI InChI=1S/C18H19N5OS/c1-2-12-7-3-6-10-15(12)20-16(24)11-25-18-21-17(22-23-18)13-8-4-5-9-14(13)19/h3-10H,2,11,19H2,1H3,(H,20,24)(H,21,22,23)
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n/an/a 450n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174306
PNG
(CHEMBL3808797)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C20H22N4O2S/c1-2-3-4-14-5-9-16(10-6-14)21-18(26)13-27-20-22-19(23-24-20)15-7-11-17(25)12-8-15/h5-12,25H,2-4,13H2,1H3,(H,21,26)(H,22,23,24)
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n/an/a 480n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174305
PNG
(CHEMBL3810235)
Show SMILES Oc1ccc(cc1)-c1nnc(SCC(=O)Nc2ccccc2Cl)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-12-3-1-2-4-13(12)18-14(23)9-24-16-19-15(20-21-16)10-5-7-11(22)8-6-10/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 520n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174314
PNG
(CHEMBL3809238)
Show SMILES Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)[nH]1
Show InChI InChI=1S/C16H14ClN5OS/c17-11-6-2-4-8-13(11)19-14(23)9-24-16-20-15(21-22-16)10-5-1-3-7-12(10)18/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
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Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174194
PNG
(CHEMBL3810164)
Show SMILES Clc1cccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2)c1
Show InChI InChI=1S/C16H13ClN4OS/c17-12-7-4-8-13(9-12)18-14(22)10-23-16-19-15(20-21-16)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,22)(H,19,20,21)
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n/an/a 690n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174189
PNG
(CHEMBL3809559)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1O
Show InChI InChI=1S/C18H18N4O2S/c1-2-12-7-3-5-9-14(12)19-16(24)11-25-18-20-17(21-22-18)13-8-4-6-10-15(13)23/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22)
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n/an/a 930n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174185
PNG
(CHEMBL3809666)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-11-6-2-3-7-12(11)18-14(23)9-24-16-19-15(20-21-16)10-5-1-4-8-13(10)22/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 980n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174308
PNG
(CHEMBL3808541)
Show SMILES Cc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccc(O)cc1
Show InChI InChI=1S/C17H16N4O2S/c1-11-4-2-3-5-14(11)18-15(23)10-24-17-19-16(20-21-17)12-6-8-13(22)9-7-12/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
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n/an/a 980n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174228
PNG
(CHEMBL3809445)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C18H18N4OS/c1-2-13-8-6-7-11-15(13)19-16(23)12-24-18-20-17(21-22-18)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3,(H,19,23)(H,20,21,22)
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n/an/a 990n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174184
PNG
(CHEMBL3810416)
Show SMILES Oc1ccc(cc1)-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
Show InChI InChI=1S/C16H14N4O2S/c21-13-8-6-11(7-9-13)15-18-16(20-19-15)23-10-14(22)17-12-4-2-1-3-5-12/h1-9,21H,10H2,(H,17,22)(H,18,19,20)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50099186
PNG
((2S,5S)-6-((E)-3-Methoxycarbonyl-allyl)-3,3-dimeth...)
Show SMILES COC(=O)\C=C\CC1[C@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C13H17NO7S/c1-13(2)9(12(17)18)14-10(16)7(11(14)22(13,19)20)5-4-6-8(15)21-3/h4,6-7,9,11H,5H2,1-3H3,(H,17,18)/b6-4+/t7?,9-,11-/m0/s1
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MMDB

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n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against CCRA enzyme


Bioorg Med Chem Lett 11: 997-1000 (2001)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50174307
PNG
(CHEMBL3809001)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccc(O)cc1
Show InChI InChI=1S/C18H18N4O2S/c1-2-12-5-3-4-6-15(12)19-16(24)11-25-18-20-17(21-22-18)13-7-9-14(23)10-8-13/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by ad...


ACS Med Chem Lett 7: 413-7 (2016)

More data for this
Ligand-Target Pair
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