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Compile Data Set for Download or QSAR

Found 589 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase (AmpC)'   
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 (AmpC)


(Pseudomonas aeruginosa)
BDBM98812
PNG
(US8487093, 204)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccncn2)C1=O
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-3-4-12-6-13-9)8-2-1-7-5-15(8)11(18)16(7)22-23(19,20)21/h3-4,6-8H,1-2,5H2,(H,19,20,21)(H,12,13,14,17)/t7-,8+/m1/s1
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98802
PNG
(US8487093, 192)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cc(ccn2)C2CCNCC2)C1=O
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-9-12(5-8-19-15)11-3-6-18-7-4-11)14-2-1-13-10-21(14)17(24)22(13)28-29(25,26)27/h5,8-9,11,13-14,18H,1-4,6-7,10H2,(H,19,20,23)(H,25,26,27)/t13-,14+/m1/s1
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US Patent
n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067064
PNG
(CHEMBL129090 | Sodium; (1S,5R)-7-oxo-2-((S)-2-oxo-...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCNC1=O
Show InChI InChI=1S/C10H14N4O6S/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20)/p-1/t5-,6+,7-/m0/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067063
PNG
(CHEMBL339600 | Sodium; (1S,5R)-2-(4-carbamoyl-phen...)
Show SMILES NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H14N4O6S/c14-11(18)7-1-3-8(4-2-7)15-13(20)16-6-5-9-10(16)12(19)17(9)24(21,22)23/h1-4,9-10H,5-6H2,(H2,14,18)(H,15,20)(H,21,22,23)/p-1/t9-,10+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067048
PNG
(CHEMBL129651 | Sodium; (1S,5R)-2-[2-(4-methyl-4H-[...)
Show SMILES Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C10H13N5O5S2/c1-13-5-11-12-10(13)21-4-7(16)14-3-2-6-8(14)9(17)15(6)22(18,19)20/h5-6,8H,2-4H2,1H3,(H,18,19,20)/p-1/t6-,8+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067057
PNG
(CHEMBL340937 | Sodium; (1S,5R)-2-((E)-3-1H-imidazo...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)C=Cc1cnc[nH]1
Show InChI InChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/p-1/t8-,10+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067061
PNG
(CHEMBL341496 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-t...)
Show SMILES Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C9H12N6O5S2/c1-13-9(10-11-12-13)21-4-6(16)14-3-2-5-7(14)8(17)15(5)22(18,19)20/h5,7H,2-4H2,1H3,(H,18,19,20)/p-1/t5-,7+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067051
PNG
(CHEMBL130187 | Sodium; (1S,5R)-7-oxo-2-(4-ureido-p...)
Show SMILES NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H15N5O6S/c14-12(20)15-7-1-3-8(4-2-7)16-13(21)17-6-5-9-10(17)11(19)18(9)25(22,23)24/h1-4,9-10H,5-6H2,(H,16,21)(H3,14,15,20)(H,22,23,24)/p-1/t9-,10+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067052
PNG
(CHEMBL129226 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-i...)
Show SMILES Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C11H14N4O5S2/c1-13-5-3-12-11(13)21-6-8(16)14-4-2-7-9(14)10(17)15(7)22(18,19)20/h3,5,7,9H,2,4,6H2,1H3,(H,18,19,20)/p-1/t7-,9+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067047
PNG
(CHEMBL341484 | Sodium; (1S,5R)-2-[2-(2,6-dimethyl-...)
Show SMILES Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)nc1=O
Show InChI InChI=1S/C12H15N5O6S2/c1-6-10(19)13-12(15(2)14-6)24-5-8(18)16-4-3-7-9(16)11(20)17(7)25(21,22)23/h7,9H,3-5H2,1-2H3,(H,21,22,23)/p-1/t7-,9+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


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


(Escherichia coli)
BDBM50067046
PNG
(CHEMBL340423 | Sodium; (1S,5R)-2-benzyloxycarbonyl...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C13H14N2O6S/c16-12-11-10(15(12)22(18,19)20)6-7-14(11)13(17)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19,20)/p-1/t10-,11+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98861
PNG
(US8487093, 7)
Show SMILES COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1
Show InChI InChI=1S/C13H16N4O7S/c1-23-11-6-8(4-5-14-11)15-12(18)10-3-2-9-7-16(10)13(19)17(9)24-25(20,21)22/h4-6,9-10H,2-3,7H2,1H3,(H,14,15,18)(H,20,21,22)/t9?,10-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98792
PNG
(US8487093, 180)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccccn2)C1=O
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-10-3-1-2-6-13-10)9-5-4-8-7-15(9)12(18)16(8)22-23(19,20)21/h1-3,6,8-9H,4-5,7H2,(H,13,14,17)(H,19,20,21)/t8-,9+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98862
PNG
(US8487093, 8)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)12-7-9(5-6-15-12)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10?,11-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98819
PNG
(US8487093, 212)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2nccs2)C1=O
Show InChI InChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
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 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98806
PNG
(US8487093, 196)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCNCC2)C1=O
Show InChI InChI=1S/C16H22N6O6S/c23-15(19-14-4-2-11(9-18-14)20-7-5-17-6-8-20)13-3-1-12-10-21(13)16(24)22(12)28-29(25,26)27/h2,4,9,12-13,17H,1,3,5-8,10H2,(H,18,19,23)(H,25,26,27)/t12-,13+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98799
PNG
(US8487093, 188)
Show SMILES NCc1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1
Show InChI InChI=1S/C13H17N5O6S/c14-6-8-3-4-15-11(5-8)16-12(19)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23/h3-5,9-10H,1-2,6-7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
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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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98790
PNG
(US8487093, 176)
Show SMILES NC(=O)c1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1
Show InChI InChI=1S/C14H16N4O7S/c15-12(19)8-2-1-3-9(6-8)16-13(20)11-5-4-10-7-17(11)14(21)18(10)25-26(22,23)24/h1-3,6,10-11H,4-5,7H2,(H2,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98800
PNG
(US8487093, 190)
Show SMILES NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)nc1
Show InChI InChI=1S/C13H17N5O6S/c14-5-8-1-4-11(15-6-8)16-12(19)10-3-2-9-7-17(10)13(20)18(9)24-25(21,22)23/h1,4,6,9-10H,2-3,5,7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98798
PNG
(US8487093, 186)
Show SMILES CN(C)c1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)9-5-6-15-12(7-9)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98810
PNG
(US8487093, 200)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCCC2)C1=O
Show InChI InChI=1S/C16H21N5O6S/c22-15(18-14-6-4-11(9-17-14)19-7-1-2-8-19)13-5-3-12-10-20(13)16(23)21(12)27-28(24,25)26/h4,6,9,12-13H,1-3,5,7-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067058
PNG
(CHEMBL338157 | Sodium; (1S,5R)-2-(3-carbamoyl-phen...)
Show SMILES NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)c1
Show InChI InChI=1S/C13H14N4O6S/c14-11(18)7-2-1-3-8(6-7)15-13(20)16-5-4-9-10(16)12(19)17(9)24(21,22)23/h1-3,6,9-10H,4-5H2,(H2,14,18)(H,15,20)(H,21,22,23)/p-1/t9-,10+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98808
PNG
(US8487093, 198)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCOCC2)C1=O
Show InChI InChI=1S/C16H21N5O7S/c22-15(18-14-4-2-11(9-17-14)19-5-7-27-8-6-19)13-3-1-12-10-20(13)16(23)21(12)28-29(24,25)26/h2,4,9,12-13H,1,3,5-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
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 5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


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


(Escherichia coli)
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 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98811
PNG
(US8487093, 202)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cnccn2)C1=O
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-5-12-3-4-13-9)8-2-1-7-6-15(8)11(18)16(7)22-23(19,20)21/h3-5,7-8H,1-2,6H2,(H,13,14,17)(H,19,20,21)/t7-,8+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98854
PNG
(US8487093, 17)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)C2CCNCC2)C1=O
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-4-1-12(9-19-15)11-5-7-18-8-6-11)14-3-2-13-10-21(14)17(24)22(13)28-29(25,26)27/h1,4,9,11,13-14,18H,2-3,5-8,10H2,(H,19,20,23)(H,25,26,27)/t13?,14-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98860
PNG
(US8487093, 6)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccncc2)C1=O
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h3-6,9-10H,1-2,7H2,(H,13,14,17)(H,19,20,21)/t9?,10-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98788
PNG
(US8487093, 172)
Show SMILES NC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C14H16N4O7S/c15-12(19)8-1-3-9(4-2-8)16-13(20)11-6-5-10-7-17(11)14(21)18(10)25-26(22,23)24/h1-4,10-11H,5-7H2,(H2,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98789
PNG
(US8487093, 174)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C13H16N4O8S2/c14-26(20,21)10-4-1-8(2-5-10)15-12(18)11-6-3-9-7-16(11)13(19)17(9)25-27(22,23)24/h1-2,4-5,9,11H,3,6-7H2,(H,15,18)(H2,14,20,21)(H,22,23,24)/t9-,11+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114518
PNG
(CHEMBL297805 | Sodium; (R)-3-methanesulfonyl-5,5,8...)
Show SMILES CS(=O)(=O)C1=C(N2[C@@H](\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C14H12N2O7S2/c1-24(20,21)10-7-25(22,23)13-9(6-8-4-2-3-5-15-8)12(17)16(13)11(10)14(18)19/h2-6,13H,7H2,1H3,(H,18,19)/p-1/b9-6-/t13-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98796
PNG
(US8487093, 184)
Show SMILES Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)n1
Show InChI InChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18)/t7-,8+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114514
PNG
(CHEMBL44932 | Sodium; (R)-3-[(E)-2-(2-guanidino-et...)
Show SMILES NC(=N)NCCNC(=O)C=CC1=C(N2[C@@H](C(=Cc3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C19H20N6O6S/c20-19(21)24-8-7-23-14(26)5-4-11-10-32(30,31)17-13(9-12-3-1-2-6-22-12)16(27)25(17)15(11)18(28)29/h1-6,9,17H,7-8,10H2,(H,23,26)(H,28,29)(H4,20,21,24)/p-1/t17-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114516
PNG
(CHEMBL295322 | Sodium; (R)-3-benzenesulfonyl-5,5,8...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H14N2O7S2/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-29(18,25)26)30(27,28)13-7-2-1-3-8-13/h1-10,18H,11H2,(H,23,24)/p-1/b14-10-/t18-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98742
PNG
(US8487093, 90)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCS(=O)(=O)CC2)C1=O
Show InChI InChI=1S/C12H19N3O8S2/c16-11(13-8-3-5-24(18,19)6-4-8)10-2-1-9-7-14(10)12(17)15(9)23-25(20,21)22/h8-10H,1-7H2,(H,13,16)(H,20,21,22)/t9-,10+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98820
PNG
(US8487093, 214)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2nc3CCNCc3s2)C1=O
Show InChI InChI=1S/C13H17N5O6S2/c19-11(16-12-15-8-3-4-14-5-10(8)25-12)9-2-1-7-6-17(9)13(20)18(7)24-26(21,22)23/h7,9,14H,1-6H2,(H,15,16,19)(H,21,22,23)/t7-,9+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98787
PNG
(US8487093, 170)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C14H15N3O8S/c18-12(15-9-3-1-8(2-4-9)13(19)20)11-6-5-10-7-16(11)14(21)17(10)25-26(22,23)24/h1-4,10-11H,5-7H2,(H,15,18)(H,19,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98759
PNG
(US8487093, 124)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NCCC2CCNCC2)C1=O
Show InChI InChI=1S/C14H24N4O6S/c19-13(16-8-5-10-3-6-15-7-4-10)12-2-1-11-9-17(12)14(20)18(11)24-25(21,22)23/h10-12,15H,1-9H2,(H,16,19)(H,21,22,23)/t11-,12+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114521
PNG
(CHEMBL42528 | Sodium; (R)-5,5,8-trioxo-3-phenylsul...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)Sc1ccccc1
Show InChI InChI=1S/C19H14N2O5S2/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-28(18,25)26)27-13-7-2-1-3-8-13/h1-10,18H,11H2,(H,23,24)/p-1/b14-10-/t18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98750
PNG
(US8487093, 106)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@@H]2CCCNC[C@@H]2F)C1=O
Show InChI InChI=1S/C13H21FN4O6S/c14-9-6-15-5-1-2-10(9)16-12(19)11-4-3-8-7-17(11)13(20)18(8)24-25(21,22)23/h8-11,15H,1-7H2,(H,16,19)(H,21,22,23)/t8-,9+,10-,11+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98783
PNG
(US8487093, 164)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc3CNCCc3c2)C1=O
Show InChI InChI=1S/C16H20N4O6S/c21-15(18-12-2-1-11-8-17-6-5-10(11)7-12)14-4-3-13-9-19(14)16(22)20(13)26-27(23,24)25/h1-2,7,13-14,17H,3-6,8-9H2,(H,18,21)(H,23,24,25)/t13-,14+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98853
PNG
(US8487093, 16)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccc3CNCCc3c2)C1=O
Show InChI InChI=1S/C16H20N4O6S/c21-15(18-12-2-1-11-8-17-6-5-10(11)7-12)14-4-3-13-9-19(14)16(22)20(13)26-27(23,24)25/h1-2,7,13-14,17H,3-6,8-9H2,(H,18,21)(H,23,24,25)/t13?,14-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98758
PNG
(US8487093, 122)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC[C@H]2CNCCCO2)C1=O
Show InChI InChI=1S/C13H22N4O7S/c18-12(15-7-10-6-14-4-1-5-23-10)11-3-2-9-8-16(11)13(19)17(9)24-25(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t9-,10-,11+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98784
PNG
(US8487093, 166)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc3CNCc3c2)C1=O
Show InChI InChI=1S/C15H18N4O6S/c20-14(17-11-2-1-9-6-16-7-10(9)5-11)13-4-3-12-8-18(13)15(21)19(12)25-26(22,23)24/h1-2,5,12-13,16H,3-4,6-8H2,(H,17,20)(H,22,23,24)/t12-,13+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98751
PNG
(US8487093, 108)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@H]2CCCNC[C@H]2F)C1=O
Show InChI InChI=1S/C13H21FN4O6S/c14-9-6-15-5-1-2-10(9)16-12(19)11-4-3-8-7-17(11)13(20)18(8)24-25(21,22)23/h8-11,15H,1-7H2,(H,16,19)(H,21,22,23)/t8-,9-,10+,11+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98780
PNG
(US8487093, 160)
Show SMILES CN(C)Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C16H22N4O6S/c1-18(2)9-11-3-5-12(6-4-11)17-15(21)14-8-7-13-10-19(14)16(22)20(13)26-27(23,24)25/h3-6,13-14H,7-10H2,1-2H3,(H,17,21)(H,23,24,25)/t13-,14+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
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