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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...


Citation and Details
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...


Citation and Details
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