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Compile Data Set for Download or QSAR

Found 97 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)
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)
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)
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
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
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)
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)
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 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
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 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
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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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 type II


(Bacteroides fragilis)
BDBM50099184
PNG
((2S,5R,6R)-6-[1-(4-Amino-phenyl)-1H-[1,2,3]triazol...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)-c3ccc(N)cc3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C17H19N5O5S/c1-17(2)13(16(24)25)22-14(23)12(15(22)28(17,26)27)7-10-8-21(20-19-10)11-5-3-9(18)4-6-11/h3-6,8,12-13,15H,7,18H2,1-2H3,(H,24,25)/t12-,13+,15-/m1/s1
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n/an/a 1.80E+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 type II


(Bacteroides fragilis)
BDBM50099190
PNG
((2S,5R,6R)-6-[1-(4-Hydroxy-phenyl)-1H-[1,2,3]triaz...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)-c3ccc(O)cc3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C17H18N4O6S/c1-17(2)13(16(24)25)21-14(23)12(15(21)28(17,26)27)7-9-8-20(19-18-9)10-3-5-11(22)6-4-10/h3-6,8,12-13,15,22H,7H2,1-2H3,(H,24,25)/t12-,13+,15-/m1/s1
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n/an/a 2.10E+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 type II


(Bacteroides fragilis)
BDBM50099188
PNG
((2S,5S)-3,3-Dimethyl-4,4,7-trioxo-6-((E)-4-oxo-pen...)
Show SMILES CC(=O)CC=CC1[C@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C13H17NO6S/c1-7(15)5-4-6-8-10(16)14-9(12(17)18)13(2,3)21(19,20)11(8)14/h4,6,8-9,11H,5H2,1-3H3,(H,17,18)/t8?,9-,11-/m0/s1
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n/an/a 3.00E+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 type II


(Bacteroides fragilis)
BDBM50099191
PNG
((2S,5S)-6-((E)-3-Cyano-allyl)-3,3-dimethyl-4,4,7-t...)
Show SMILES CC1(C)[C@@H](N2[C@H](C(C\C=C\C#N)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C12H14N2O5S/c1-12(2)8(11(16)17)14-9(15)7(5-3-4-6-13)10(14)20(12,18)19/h3-4,7-8,10H,5H2,1-2H3,(H,16,17)/b4-3+/t7?,8-,10-/m0/s1
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n/an/a 3.10E+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 type II


(Bacteroides fragilis)
BDBM50099193
PNG
((2S,5R,6R)-6-[1-(4-Fluoro-phenyl)-1H-[1,2,3]triazo...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)-c3ccc(F)cc3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C17H17FN4O5S/c1-17(2)13(16(24)25)22-14(23)12(15(22)28(17,26)27)7-10-8-21(20-19-10)11-5-3-9(18)4-6-11/h3-6,8,12-13,15H,7H2,1-2H3,(H,24,25)/t12-,13+,15-/m1/s1
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n/an/a 4.10E+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 type II


(Bacteroides fragilis)
BDBM50042557
PNG
(5-Butyl-2-(2-nitro-phenyl)-4-[2'-(1H-tetrazol-5-yl...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C30H29N7O4/c1-3-5-12-25-24(28(30(38)41-4-2)36(33-25)26-13-8-9-14-27(26)37(39)40)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-31-34-35-32-29/h6-11,13-18H,3-5,12,19H2,1-2H3,(H,31,32,34,35)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50042540
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C31H29F3N6O2/c1-3-5-13-26-24(28(30(41)42-4-2)40(37-26)27-14-9-8-12-25(27)31(32,33)34)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-35-38-39-36-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,35,36,38,39)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50099185
PNG
((2S,5R,6R)-3,3-Dimethyl-4,4,7-trioxo-6-(1-pyrrolid...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23N5O5S/c1-16(2)12(15(23)24)21-13(22)11(14(21)27(16,25)26)6-10-8-20(19-18-10)7-9-4-3-5-17-9/h8-9,11-12,14,17H,3-7H2,1-2H3,(H,23,24)/t9?,11-,12+,14-/m1/s1
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n/an/a 2.20E+4n/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 type II


(Bacteroides fragilis)
BDBM50099194
PNG
((2S,5R,6R)-6-{1-[2-Amino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C20H25N5O6S/c1-20(2)16(19(28)29)25-17(27)15(18(25)32(20,30)31)8-13-10-24(23-22-13)9-12(21)7-11-3-5-14(26)6-4-11/h3-6,10,12,15-16,18,26H,7-9,21H2,1-2H3,(H,28,29)/t12?,15-,16+,18-/m1/s1
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n/an/a 2.40E+4n/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 type II


(Bacteroides fragilis)
BDBM50042559
PNG
(5-Butyl-2-(2-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1Cl
Show InChI InChI=1S/C28H25ClN6O2/c1-2-3-11-24-22(26(28(36)37)35(32-24)25-12-7-6-10-23(25)29)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-30-33-34-31-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,36,37)(H,30,31,33,34)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50042576
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C28H23Cl3N6O2/c1-2-3-8-24-21(25(28(38)39)37(34-24)26-22(30)14-18(29)15-23(26)31)13-16-9-11-17(12-10-16)19-6-4-5-7-20(19)27-32-35-36-33-27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,38,39)(H,32,33,35,36)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50042542
PNG
(5-Butyl-2-(2,3-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-10-23-21(26(28(37)38)36(33-23)24-11-6-9-22(29)25(24)30)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)27-31-34-35-32-27/h4-9,11-15H,2-3,10,16H2,1H3,(H,37,38)(H,31,32,34,35)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50092842
PNG
(CHEMBL3586476)
Show SMILES CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O
Show InChI InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
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n/an/a 3.85E+4n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA overexpressed in Escherichia coli BL21 (DE3) using cefazolin as substrate incubated for 30 mins prior to test...


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


(Bacteroides fragilis)
BDBM50042578
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-2-3-11-24-22(26(28(39)40)38(35-24)25-12-7-6-10-23(25)29(30,31)32)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-33-36-37-34-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,39,40)(H,33,34,36,37)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Klebsiella pneumoniae)
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 4.98E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50042577
PNG
(5-Butyl-2-(2,5-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-8-24-22(26(28(37)38)36(33-24)25-16-19(29)13-14-23(25)30)15-17-9-11-18(12-10-17)20-6-4-5-7-21(20)27-31-34-35-32-27/h4-7,9-14,16H,2-3,8,15H2,1H3,(H,37,38)(H,31,32,34,35)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Klebsiella pneumoniae)
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 5.01E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50042532
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C31H32N6O2/c1-4-6-14-27-26(29(31(38)39-5-2)37(34-27)28-15-10-7-11-21(28)3)20-22-16-18-23(19-17-22)24-12-8-9-13-25(24)30-32-35-36-33-30/h7-13,15-19H,4-6,14,20H2,1-3H3,(H,32,33,35,36)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50099195
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-6-((E)-4-oxo-pen...)
Show SMILES CC(=O)CC=CC1[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C13H17NO6S/c1-7(15)5-4-6-8-10(16)14-9(12(17)18)13(2,3)21(19,20)11(8)14/h4,6,8-9,11H,5H2,1-3H3,(H,17,18)/t8?,9-,11+/m0/s1
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n/an/a 7.10E+4n/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 type II


(Bacteroides fragilis)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50042543
PNG
(5-Butyl-2-(2,4-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-8-24-22(26(28(37)38)36(33-24)25-14-13-19(29)16-23(25)30)15-17-9-11-18(12-10-17)20-6-4-5-7-21(20)27-31-34-35-32-27/h4-7,9-14,16H,2-3,8,15H2,1H3,(H,37,38)(H,31,32,34,35)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50042528
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl
Show InChI InChI=1S/C30H27Cl3N6O2/c1-3-5-10-26-23(27(30(40)41-4-2)39(36-26)28-24(32)16-20(31)17-25(28)33)15-18-11-13-19(14-12-18)21-8-6-7-9-22(21)29-34-37-38-35-29/h6-9,11-14,16-17H,3-5,10,15H2,1-2H3,(H,34,35,37,38)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.


Bioorg Med Chem Lett 9: 2741-6 (1999)

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


(Bacteroides fragilis)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/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)/t7-,8+,10+/m1/s1
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n/an/a>1.00E+5n/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
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