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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' AND taxid = 470   
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 ADC-33


(Acinetobacter baumannii)
BDBM50240480
PNG
((2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-...)
Show SMILES C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Show InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
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7n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


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


(Acinetobacter baumannii)
BDBM227598
PNG
(Penem 1)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCn2n1
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30n/a 150n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)

More data for this
Ligand-Target Pair
Beta-lactamase ADC-33


(Acinetobacter baumannii)
BDBM50335563
PNG
((6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(...)
Show SMILES CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
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100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


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


(Acinetobacter baumannii)
BDBM227599
PNG
(Penem 3)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2CCOCc2n1
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150n/a 160n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)

More data for this
Ligand-Target Pair
Beta-lactamase ADC-33


(Acinetobacter baumannii)
BDBM50335523
PNG
((6R,7R)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-y...)
Show SMILES CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1
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500n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


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


(Acinetobacter baumannii)
BDBM92463
PNG
(Imipenem)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=CN)[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C12H19N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-10,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,8?,9-,10-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
BDBM50140672
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
BDBM92461
PNG
(Beta-lactam compound, 4)
Show SMILES CCCCCCC[C@@H](O)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C16H27NO4S/c1-4-5-6-7-8-9-10(18)11-13(19)17-12(15(20)21)16(2,3)22-14(11)17/h10-12,14,18H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,14-/m1/s1
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4.20E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
BDBM92464
PNG
(Carbenicillin)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10+,11-,14+/m0/s1
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7.80E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
BDBM50140671
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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8.30E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
BDBM92462
PNG
(Beta-lactam compound, 3)
Show SMILES CCCCCCC[C@@H](O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C16H27NO4S/c1-4-5-6-7-8-9-10(18)11-13(19)17-12(15(20)21)16(2,3)22-14(11)17/h10-12,14,18H,4-9H2,1-3H3,(H,20,21)/t10-,11+,12+,14-/m1/s1
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4.04E+5n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.


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


(Acinetobacter baumannii)
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 360n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
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 530n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
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 4.40E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
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 4.80E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50315411
PNG
(4,7-Dichloro-1-benzothien-2-yl sulfonylaminomethyl...)
Show SMILES OB(O)CNS(=O)(=O)c1cc2c(Cl)ccc(Cl)c2s1
Show InChI InChI=1S/C9H8BCl2NO4S2/c11-6-1-2-7(12)9-5(6)3-8(18-9)19(16,17)13-4-10(14)15/h1-3,13-15H,4H2
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n/an/a 5.60E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta-lactamase OXA40


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


(Acinetobacter baumannii)
BDBM50347181
PNG
(CHEMBL1795564)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
Show InChI InChI=1S/C16H12Cl3FN5O6PS/c1-30-25-12(11-6-22-15(33-11)24-14(27)16(17,18)19)13(26)23-7-32(28,29)31-9-3-2-8(5-21)10(20)4-9/h2-4,6H,7H2,1H3,(H,23,26)(H,28,29)(H,22,24,27)/b25-12-
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n/an/a>1.25E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347181
PNG
(CHEMBL1795564)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
Show InChI InChI=1S/C16H12Cl3FN5O6PS/c1-30-25-12(11-6-22-15(33-11)24-14(27)16(17,18)19)13(26)23-7-32(28,29)31-9-3-2-8(5-21)10(20)4-9/h2-4,6H,7H2,1H3,(H,23,26)(H,28,29)(H,22,24,27)/b25-12-
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n/an/a>1.25E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM98824
PNG
(US8487093, 222)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OC2CCNCC2)C1=O
Show InChI InChI=1S/C12H19N3O7S/c16-11(21-9-3-5-13-6-4-9)10-2-1-8-7-14(10)12(17)15(8)22-23(18,19)20/h8-10,13H,1-7H2,(H,18,19,20)/t8-,10+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50347184
PNG
(CHEMBL1795567)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14+
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n/an/a 1.70E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM98791
PNG
(US8487093, 178)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cccnc2)C1=O
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-8-2-1-5-13-6-8)10-4-3-9-7-15(10)12(18)16(9)22-23(19,20)21/h1-2,5-6,9-10H,3-4,7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50447649
PNG
(CHEMBL3112746)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([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+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50347185
PNG
(CHEMBL1795568)
Show SMILES OP(=O)(CNC(=O)C(N=O)c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C14H11FN3O5PS/c15-11-6-10(4-3-9(11)7-16)23-24(21,22)8-17-14(19)13(18-20)12-2-1-5-25-12/h1-6,13H,8H2,(H,17,19)(H,21,22)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347183
PNG
(CHEMBL1795566)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14-
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n/an/a 2.60E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347188
PNG
(CHEMBL1795571)
Show SMILES [O-]P(=O)(CNC(=O)C(=N/OCCC[n+]1ccccc1)\c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C22H20FN4O5PS/c23-19-14-18(8-7-17(19)15-24)32-33(29,30)16-25-22(28)21(20-6-4-13-34-20)26-31-12-5-11-27-9-2-1-3-10-27/h1-4,6-10,13-14H,5,11-12,16H2,(H-,25,28,29,30)/b26-21-
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n/an/a 2.70E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50447647
PNG
(CHEMBL3112752)
Show SMILES N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1)C(O)=O
Show InChI InChI=1S/C16H20N4O8S/c17-12(15(22)23)7-9-1-3-10(4-2-9)18-14(21)13-6-5-11-8-19(13)16(24)20(11)28-29(25,26)27/h1-4,11-13H,5-8,17H2,(H,18,21)(H,22,23)(H,25,26,27)/t11-,12+,13+/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50347189
PNG
(CHEMBL1795572)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
Show InChI InChI=1S/C15H12ClFN3O5PS/c1-24-20-14(12-4-5-13(16)27-12)15(21)19-8-26(22,23)25-10-3-2-9(7-18)11(17)6-10/h2-6H,8H2,1H3,(H,19,21)(H,22,23)/b20-14+
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n/an/a 3.10E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM98737
PNG
(US8487093, 82)
Show SMILES CN1CCC(CC1)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
Show InChI InChI=1S/C13H22N4O6S/c1-15-6-4-9(5-7-15)14-12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11H,2-8H2,1H3,(H,14,18)(H,20,21,22)/t10-,11+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM98734
PNG
(US8487093, 78)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@@H]2CCNC2)C1=O
Show InChI InChI=1S/C11H18N4O6S/c16-10(13-7-3-4-12-5-7)9-2-1-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8-,9+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50447650
PNG
(CHEMBL3112742)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@H]2CCNC2)C1=O
Show InChI InChI=1S/C11H18N4O6S/c16-10(13-7-3-4-12-5-7)9-2-1-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8+,9-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50447651
PNG
(CHEMBL3112741)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O
Show InChI InChI=1S/C12H20N4O6S/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/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM98735
PNG
(US8487093, 80)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@@H]2CCCNCC2)C1=O
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-9-2-1-6-14-7-5-9)11-4-3-10-8-16(11)13(19)17(10)23-24(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>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50447652
PNG
(CHEMBL3112756)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@H]2CCCNCC2)C1=O
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-9-2-1-6-14-7-5-9)11-4-3-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t9-,10+,11-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
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>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50347180
PNG
(CHEMBL1795563)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
Show InChI InChI=1S/C14H13FN5O5PS/c1-24-20-12(11-6-18-14(17)27-11)13(21)19-7-26(22,23)25-9-3-2-8(5-16)10(15)4-9/h2-4,6H,7H2,1H3,(H2,17,18)(H,19,21)(H,22,23)/b20-12-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50447648
PNG
(CHEMBL3112750)
Show SMILES Cn1ccc(cc1)=[NH+]C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O
Show InChI InChI=1S/C13H16N4O6S/c1-15-6-4-9(5-7-15)14-12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h4-7,10-11H,2-3,8H2,1H3,(H,20,21,22)/t10-,11+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM98755
PNG
(US8487093, 116)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NCC2CCNCC2)C1=O
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-7-9-3-5-14-6-4-9)11-2-1-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM98764
PNG
(US8487093, 132)
Show SMILES CN(C1CCNCC1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
Show InChI InChI=1S/C13H22N4O6S/c1-15(9-4-6-14-7-5-9)12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,2-8H2,1H3,(H,20,21,22)/t10-,11+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


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


(Acinetobacter baumannii)
BDBM50347186
PNG
(CHEMBL1795569)
Show SMILES CO\N=C(/C(=O)NCP(O)(O)=O)c1cccs1
Show InChI InChI=1S/C8H11N2O5PS/c1-15-10-7(6-3-2-4-17-6)8(11)9-5-16(12,13)14/h2-4H,5H2,1H3,(H,9,11)(H2,12,13,14)/b10-7-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347187
PNG
(CHEMBL1795570)
Show SMILES CO\N=C(\C(=O)NCP(O)(O)=O)c1cccs1
Show InChI InChI=1S/C8H11N2O5PS/c1-15-10-7(6-3-2-4-17-6)8(11)9-5-16(12,13)14/h2-4H,5H2,1H3,(H,9,11)(H2,12,13,14)/b10-7+
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347188
PNG
(CHEMBL1795571)
Show SMILES [O-]P(=O)(CNC(=O)C(=N/OCCC[n+]1ccccc1)\c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C22H20FN4O5PS/c23-19-14-18(8-7-17(19)15-24)32-33(29,30)16-25-22(28)21(20-6-4-13-34-20)26-31-12-5-11-27-9-2-1-3-10-27/h1-4,6-10,13-14H,5,11-12,16H2,(H-,25,28,29,30)/b26-21-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


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


(Acinetobacter baumannii)
BDBM50347182
PNG
(CHEMBL1795565)
Show SMILES CON=C(C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Acinetobacter baumannii beta lactamase OXA-40


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase ADC-33


(Acinetobacter baumannii)
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 1.60E+6n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to Acinetobacter baumannii ADC-33 beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair