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name Structure Reference Source Properties Activities Metabolism

1-({2-carboxylato-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)pyridin-1-ium

AlkaPlorer ID: AK324578

Synonym: None

IUPAC Name: (6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Structure

SMILES: O=C([O-])C1=C(C[N+]2=CC=CC=C2)CS[C@@H]2[C@H](N=C(O)CC3=CC=CS3)C(=O)N12

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InChI: InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

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InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N

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Reference

PubChem CID: 5773

CAS: 50-59-9

NPASS: NPC487960

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 415.49600000000015

TPSA？: 96.90999999999998

MolLogP？: 0.5224999999999997

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii ADC-11 Kcat 600.0 /s 10.1128/aac.00050-10
Acinetobacter baumannii ADC-11 Kcat/Km 2.5 /uM/s 10.1128/aac.00050-10
Acinetobacter baumannii ADC-11 Km 250000.0 nM 10.1128/aac.00050-10
Acinetobacter baumannii Beta-lactamase ADC-33 Kcat 220.0 /s 10.1128/aac.00050-10
Acinetobacter baumannii Beta-lactamase ADC-33 Kcat/Km 2.0 /uM/s 10.1128/aac.00050-10
Acinetobacter baumannii Beta-lactamase ADC-33 Km 100000.0 nM 10.1128/aac.00050-10
Acinetobacter baumannii Beta-lactamase OXA-23 Kcat 120.0 /s 10.1128/aac.01004-09
Acinetobacter baumannii Beta-lactamase OXA-23 Kcat 450.0 /s 10.1128/aac.01004-09
Acinetobacter baumannii Beta-lactamase OXA-23 Kcat/Km 0.35 /s/microM 10.1128/aac.01004-09
Acinetobacter baumannii Beta-lactamase OXA-23 Kcat/Km 13.0 /s/microM 10.1128/aac.01004-09
Acinetobacter baumannii Beta-lactamase OXA-23 Km 9600.0 nM 10.1128/aac.01004-09
Acinetobacter baumannii Beta-lactamase OXA-23 Km 1300000.0 nM 10.1128/aac.01004-09
Bacillus anthracis Beta-lactamase Kcat/Km 1.1 /uM/s 10.1128/aac.00537-07
Bacillus clausii Beta-lactamase Activity 32.0 None 10.1128/aac.00537-07
Bacillus clausii Beta-lactamase Kcat 115.0 /s 10.1128/aac.00537-07
Bacillus clausii Beta-lactamase Kcat/Km 2.5 /uM/s 10.1128/aac.00537-07
Bacillus clausii Beta-lactamase Km 45000.0 nM 10.1128/aac.00537-07
Bacteroides fragilis Bacteroides fragilis Km 31.7 ug ml-1 10.1016/j.bmcl.2004.02.068
Bacteroides fragilis Bacteroides fragilis Km 276.0 ug ml-1 10.1016/j.bmcl.2004.02.068
Bacteroides fragilis Bacteroides fragilis Ratio 1.0 None 10.1016/j.bmcl.2004.02.068
Bacteroides fragilis Bacteroides fragilis Vmax 1.0 None 10.1016/j.bmcl.2004.02.068
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Kcat 490.0 /s 10.1128/aac.01607-08
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Kcat/Km 5.4 10'6/M/s 10.1128/aac.01607-08
Chryseobacterium indologenes Metallo-beta-lactamase IND-6 Km 90000.0 nM 10.1128/aac.01607-08
Citrobacter freundii Citrobacter freundii MIC 512.0 ug.mL-1 10.1128/aac.01337-07
Enterobacter cloacae Beta-lactamase Kcat 690.0 /s 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Kcat 2500.0 /s 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Kcat 2500.0 /s 10.1128/aac.01004-09
Enterobacter cloacae Beta-lactamase Kcat 3200.0 /s 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Kcat/Km 1.5 /s/microM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Kcat/Km 7.6 /s/microM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Kcat/Km 7.6 /s/microM 10.1128/aac.01004-09
Enterobacter cloacae Beta-lactamase Kcat/Km 8.9 /s/microM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Km 31.7 ug ml-1 10.1016/s0960-894x(99)00549-1
Enterobacter cloacae Beta-lactamase Km 330000.0 nM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Km 330000.0 nM 10.1128/aac.01004-09
Enterobacter cloacae Beta-lactamase Km 360000.0 nM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Km 480000.0 nM 10.1128/aac.00218-07
Enterobacter cloacae Beta-lactamase Vmax 1.0 None 10.1016/s0960-894x(99)00549-1
Enterobacter cloacae Beta-lactamase Vmax / Km 1.0 None 10.1016/s0960-894x(99)00549-1
Enterobacter cloacae Enterobacter cloacae MIC 128.0 ug.mL-1 10.1021/jm00346a024
Enterococcus faecalis Enterococcus faecalis MIC 64.0 ug.mL-1 10.1021/jm00346a024
Escherichia coli Beta-lactamase Kcat 710.0 /s 10.1128/aac.01004-09
Escherichia coli Beta-lactamase Kcat/Km 2.4 /s/microM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase Km 290000.0 nM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase CTX-M Kcat 190.0 /s 10.1128/aac.00218-07
Escherichia coli Beta-lactamase CTX-M Kcat 190.0 /s 10.1128/aac.01004-09
Escherichia coli Beta-lactamase CTX-M Kcat/Km 4.9 /s/microM 10.1128/aac.00218-07
Escherichia coli Beta-lactamase CTX-M Kcat/Km 4.9 /s/microM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase CTX-M Km 39000.0 nM 10.1128/aac.00218-07
Escherichia coli Beta-lactamase CTX-M Km 39000.0 nM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase SCO-1 Activity 21.0 None 10.1128/aac.01439-06
Escherichia coli Beta-lactamase TEM Activity 154.0 None 10.1128/aac.01439-06
Escherichia coli Beta-lactamase TEM Kcat 980.0 /s 10.1128/aac.00218-07
Escherichia coli Beta-lactamase TEM Kcat 980.0 /s 10.1128/aac.01004-09
Escherichia coli Beta-lactamase TEM Kcat/Km 1.8 /s/microM 10.1128/aac.00218-07
Escherichia coli Beta-lactamase TEM Kcat/Km 1.8 /s/microM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase TEM Km 560000.0 nM 10.1128/aac.00218-07
Escherichia coli Beta-lactamase TEM Km 560000.0 nM 10.1128/aac.01004-09
Escherichia coli Beta-lactamase Toho-1 Kcat 420.0 /s 10.1128/aac.00098-10
Escherichia coli Beta-lactamase Toho-1 Kcat/Km 1.5 10'6/s/M 10.1128/aac.00098-10
Escherichia coli Beta-lactamase Toho-1 Km 280000.0 nM 10.1128/aac.00098-10
Escherichia coli Class A carbapenemase KPC-2 Kcat 390.0 /s 10.1128/aac.00218-07
Escherichia coli Class A carbapenemase KPC-2 Kcat/Km 0.77 /s/microM 10.1128/aac.00218-07
Escherichia coli Class A carbapenemase KPC-2 Km 510000.0 nM 10.1128/aac.00218-07
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.00011-07
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 5.0 ug.mL-1 10.1021/jm00218a018
Escherichia coli Escherichia coli MIC 8.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 8.0 ug.mL-1 10.1128/aac.01472-06
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1128/aac.00011-07
Escherichia coli Escherichia coli MIC 32.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 60.0 ug.mL-1 10.1128/aac.00537-07
Escherichia coli Escherichia coli MIC 64.0 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 120.0 ug.mL-1 10.1128/aac.00537-07
Escherichia coli Escherichia coli MIC 128.0 ug.mL-1 10.1021/jm00346a024
Escherichia coli Escherichia coli MIC 128.0 ug.mL-1 10.1128/aac.01337-07
Escherichia coli Escherichia coli MIC 256.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 512.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 1024.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli MIC 2048.0 ug.mL-1 10.1128/aac.00098-10
Escherichia coli Escherichia coli Ratio 2.0 None 10.1016/j.ejmech.2012.03.008
Escherichia coli Escherichia coli RVmax 100.0 None 10.1021/jm00369a001
Flavobacterium meningosepticum Carbapenem-hydrolyzing beta-lactamase BlaB-1 Kcat/Km 1.4 10'5/M/s 10.1128/aac.01607-08
Helicobacter pylori Helicobacter pylori MIC nan ug.mL-1 10.1016/j.bmcl.2004.02.068
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 16399.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 28183.8 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Oligopeptide transporter small intestine isoform Activity nan None 10.1074/jbc.275.3.1699
Homo sapiens Oligopeptide transporter small intestine isoform Ki 30000000.0 nM 10.1016/j.ejpb.2004.07.008
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor Activity nan None 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor EC50 3200.0 nM 10.1124/dmd.110.035105
Homo sapiens Pregnane X receptor Efficacy 97.7 % 10.1124/dmd.110.035105
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 15 member 2 Ki 8500000.0 nM 10.1016/j.bmc.2011.06.027
Homo sapiens Solute carrier family 15 member 2 Ki 8511380.38 nM 10.1016/j.bmc.2011.06.027
Homo sapiens Solute carrier family 22 member 11 Activity nan None 10.1016/s0014-2999(03)01381-5
Homo sapiens Solute carrier family 22 member 11 Ki 3630.0 nM 10.1016/s0014-2999(02)01306-7
Homo sapiens Solute carrier family 22 member 4 Activity 35.7 % None
Homo sapiens Solute carrier family 22 member 5 Activity nan None 10.1074/jbc.275.3.1699
Homo sapiens Solute carrier family 22 member 5 IC50 230000.0 nM 10.1074/jbc.275.3.1699
Homo sapiens Solute carrier family 22 member 6 Activity nan None 10.1016/s0014-2999(03)01381-5
Homo sapiens Solute carrier family 22 member 6 IC50 1250000.0 nM 10.1006/abio.2000.4633
Homo sapiens Solute carrier family 22 member 6 Ki 740.0 nM 10.1016/s0014-2999(02)01306-7
Homo sapiens Solute carrier family 22 member 7 IC50 4480000.0 nM 10.1016/s0014-2999(03)01381-5
Homo sapiens Solute carrier family 22 member 8 Activity nan None 10.1016/s0014-2999(03)01381-5
Homo sapiens Solute carrier family 22 member 8 Ki 2460.0 nM 10.1016/s0014-2999(02)01306-7
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 14.22 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 31.99 % 10.1124/mol.112.084152
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Klebsiella aerogenes Klebsiella aerogenes MIC 2.5 ug.mL-1 10.1021/jm00218a018
Klebsiella aerogenes Klebsiella aerogenes MIC 8.0 ug.mL-1 10.1021/jm00346a024
Klebsiella oxytoca Beta-lactamase Kcat 700.0 /s 10.1128/aac.00218-07
Klebsiella oxytoca Beta-lactamase Kcat/Km 7.0 /s/microM 10.1128/aac.00218-07
Klebsiella oxytoca Beta-lactamase Km 100000.0 nM 10.1128/aac.00218-07
Klebsiella pneumoniae Beta-lactamase AH27 CTX-M-15 Kcat 188.0 /s 10.1128/aac.00461-09
Klebsiella pneumoniae Beta-lactamase AH27 CTX-M-15 Km 39000.0 nM 10.1128/aac.00461-09
Klebsiella pneumoniae Beta-lactamase AH27 CTX-M-15 Ratio 4.82 None 10.1128/aac.00461-09
Klebsiella pneumoniae Beta-lactamase SHV-1 Kcat 410.0 /s 10.1128/aac.01004-09
Klebsiella pneumoniae Beta-lactamase SHV-1 Kcat 500.0 /s 10.1128/aac.00218-07
Klebsiella pneumoniae Beta-lactamase SHV-1 Kcat/Km 2.6 /s/microM 10.1128/aac.01004-09
Klebsiella pneumoniae Beta-lactamase SHV-1 Kcat/Km 3.1 /s/microM 10.1128/aac.00218-07
Klebsiella pneumoniae Beta-lactamase SHV-1 Km 160000.0 nM 10.1128/aac.00218-07
Klebsiella pneumoniae Beta-lactamase SHV-1 Km 160000.0 nM 10.1128/aac.01004-09
Klebsiella pneumoniae Carbepenem-hydrolyzing beta-lactamase KPC Kcat 390.0 /s 10.1128/aac.01004-09
Klebsiella pneumoniae Carbepenem-hydrolyzing beta-lactamase KPC Kcat/Km 0.76 /s/microM 10.1128/aac.01004-09
Klebsiella pneumoniae Carbepenem-hydrolyzing beta-lactamase KPC Km 510000.0 nM 10.1128/aac.01004-09
Klebsiella pneumoniae Class C beta-lactamase CMY-36 Kcat 360.0 /s 10.1128/aac.01284-08
Klebsiella pneumoniae Class C beta-lactamase CMY-36 Kcat/Km 2.4 /uM/s 10.1128/aac.01284-08
Klebsiella pneumoniae Class C beta-lactamase CMY-36 Km 150000.0 nM 10.1128/aac.01284-08
Klebsiella pneumoniae Extended spectrum beta-lactamase CTX-M-71 Kcat 68.0 /s 10.1128/aac.00461-09
Klebsiella pneumoniae Extended spectrum beta-lactamase CTX-M-71 Km 18000.0 nM 10.1128/aac.00461-09
Klebsiella pneumoniae Extended spectrum beta-lactamase CTX-M-71 Ratio 3.8 None 10.1128/aac.00461-09
Klebsiella pneumoniae Klebsiella pneumoniae MIC 0.25 ug.mL-1 10.1021/jm00346a024
Morganella morganii Beta-lactamase Kcat 740.0 /s 10.1128/aac.00218-07
Morganella morganii Beta-lactamase Kcat/Km 2.8 /s/microM 10.1128/aac.00218-07
Morganella morganii Beta-lactamase Km 260000.0 nM 10.1128/aac.00218-07
Morganella morganii Morganella morganii MIC 128.0 ug.mL-1 10.1021/jm00346a024
Mus musculus Blood Drug uptake 0.05 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 0.2 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 0.32 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 0.71 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 2.9 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 5.6 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 14.3 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 18.5 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 23.2 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 24.4 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 32.8 ug ml-1 10.1021/jm00218a019
Mus musculus Blood Drug uptake 48.8 ug ml-1 10.1021/jm00218a019
Proteus mirabilis Proteus mirabilis MIC 5.0 ug.mL-1 10.1021/jm00218a018
Proteus mirabilis Proteus mirabilis MIC 16.0 ug.mL-1 10.1021/jm00346a024
Proteus vulgaris Proteus vulgaris MIC 128.0 ug.mL-1 10.1021/jm00346a024
Providencia stuartii Beta-lactamase Kcat 530.0 /s 10.1128/aac.00218-07
Providencia stuartii Beta-lactamase Kcat/Km 0.58 /s/microM 10.1128/aac.00218-07
Providencia stuartii Beta-lactamase Km 920000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa Beta-lactamase Kcat 1.2 /s 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase Kcat/Km 150.0 /mM/s 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase Km 8000.0 nM 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase bla(BEL1) Kcat 30.0 /s 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase bla(BEL1) Kcat/Km 230.0 /mM/s 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase bla(BEL1) Km 130000.0 nM 10.1128/aac.00859-09
Pseudomonas aeruginosa Beta-lactamase IMP-1 Kcat 270.0 /s 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase IMP-1 Kcat/Km 13.0 /s/microM 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase IMP-1 Km 21000.0 nM 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase OXA-10 Kcat 16.0 /s 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase OXA-10 Kcat/Km 0.08 /s/microM 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase OXA-10 Km 200000.0 nM 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase VIM-2 Activity 100.0 % 10.1128/aac.00175-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat 120.0 /s 10.1128/aac.00175-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat 120.0 /s 10.1128/aac.00218-07
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat 120.0 /s 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat 140.0 /s 10.1128/aac.00166-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat/Km 0.086 /s/microM 10.1128/aac.00175-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat/Km 0.086 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat/Km 0.086 /s/microM 10.1128/aac.01004-09
Pseudomonas aeruginosa Beta-lactamase VIM-2 Kcat/Km 2.8 /uM/s 10.1128/aac.00166-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Km 50000.0 nM 10.1128/aac.00166-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Km 1400000.0 nM 10.1128/aac.00175-08
Pseudomonas aeruginosa Beta-lactamase VIM-2 Km 1400000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa Beta-lactamase VIM-2 Km 1400000.0 nM 10.1128/aac.01004-09
Pseudomonas aeruginosa Metallo beta-lactamase Kcat/Km 0.075 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa Metallo-b-lactamase Kcat 180.0 /s 10.1128/aac.00166-08
Pseudomonas aeruginosa Metallo-b-lactamase Kcat/Km 0.72 /uM/s 10.1128/aac.00166-08
Pseudomonas aeruginosa Metallo-b-lactamase Km 250000.0 nM 10.1128/aac.00166-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 128.0 ug.mL-1 10.1021/jm00346a024
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat 16.0 /s 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat 22.0 /s 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat 96.0 /s 10.1128/aac.01004-09
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat 100.0 /s 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat 130.0 /s 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat/Km 0.08 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat/Km 0.27 /s/microM 10.1128/aac.01004-09
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat/Km 0.31 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat/Km 1.1 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Kcat/Km 1.8 /s/microM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Km 21000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Km 71000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Km 200000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Km 320000.0 nM 10.1128/aac.00218-07
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Km 350000.0 nM 10.1128/aac.01004-09
Pseudomonas fluorescens Beta-lactamase Kcat/Km 220.0 /mM/s 10.1128/aac.00961-09
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Activity nan None 10.1124/dmd.110.035105
Rattus norvegicus Oligopeptide transporter, kidney isoform Activity nan None 10.1074/jbc.275.3.1699
Rattus norvegicus Oligopeptide transporter, kidney isoform Ki 8500.0 nM 10.1016/j.ejpb.2004.07.008
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None 10.1046/j.1523-1755.1999.00789.x
Rattus norvegicus Solute carrier family 22 member 6 Activity nan None None
Rattus norvegicus Solute carrier family 22 member 6 Ki 1320000.0 nM 10.1016/s0024-3205(02)01500-x
Rattus norvegicus Solute carrier family 22 member 6 Ki 2330000.0 nM None
Rattus norvegicus Solute carrier family 22 member 7 IC50 5000000.0 nM 10.1016/s0014-2999(03)01381-5
Rattus norvegicus Solute carrier family 22 member 8 Activity nan None 10.1016/s0024-3205(02)01500-x
Rattus norvegicus Solute carrier family 22 member 8 Ki 1140000.0 nM 10.1016/s0024-3205(02)01500-x
Salmonella Salmonella MIC 0.5 ug.mL-1 10.1021/jm00346a024
Salmonella enterica subsp. enterica serovar Typhi Salmonella typhi MIC 1.25 ug.mL-1 10.1021/jm00218a018
Salmonella enterica subsp. enterica serovar Typhimurium Salmonella typhimurium MIC 0.015 ug.mL-1 10.1128/aac.01472-06
Salmonella enterica subsp. enterica serovar Typhimurium Salmonella typhimurium Ratio 2.0 None 10.1016/j.ejmech.2012.03.008
Salmonella newport Efflux transporter Kcat 310.0 /s 10.1128/aac.01284-08
Salmonella newport Efflux transporter Kcat/Km 2.1 /uM/s 10.1128/aac.01284-08
Salmonella newport Efflux transporter Km 150000.0 nM 10.1128/aac.01284-08
Serratia marcescens Beta-lactamase Kcat 2000.0 /s 10.1128/aac.00218-07
Serratia marcescens Beta-lactamase Kcat/Km 3.1 /s/microM 10.1128/aac.00218-07
Serratia marcescens Beta-lactamase Km 680000.0 nM 10.1128/aac.00218-07
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Kcat 1200.0 /s 10.1128/aac.00218-07
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Kcat 1200.0 /s 10.1128/aac.01004-09
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Kcat/Km 3.0 /s/microM 10.1128/aac.00218-07
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Kcat/Km 3.0 /s/microM 10.1128/aac.01004-09
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Km 400000.0 nM 10.1128/aac.00218-07
Serratia marcescens Carbapenem-hydrolyzing beta-lactamase SME-3 Km 400000.0 nM 10.1128/aac.01004-09
Shigella sonnei Shigella sonnei MIC 1.25 ug.mL-1 10.1021/jm00218a018
Shouchella clausii Shouchella clausii MIC 128000.0 ug.mL-1 10.1128/aac.00537-07
Shouchella clausii Shouchella clausii MIC 512000.0 ug.mL-1 10.1128/aac.00537-07
Staphylococcus aureus Beta-lactamase Kcat 0.14 /s 10.1128/aac.00218-07
Staphylococcus aureus Beta-lactamase Kcat/Km 0.0013 /s/microM 10.1128/aac.00218-07
Staphylococcus aureus Beta-lactamase Km 110000.0 nM 10.1128/aac.00218-07
Staphylococcus aureus Staphylococcus aureus MIC 0.02 ug.mL-1 10.1021/jm00218a018
Staphylococcus aureus Staphylococcus aureus MIC 0.06 ug.mL-1 10.1128/aac.01472-06
Staphylococcus aureus Staphylococcus aureus MIC 0.25 ug.mL-1 10.1021/jm00346a024
Staphylococcus aureus Staphylococcus aureus MIC 1.0 ug.mL-1 10.1128/aac.01472-06
Staphylococcus aureus Staphylococcus aureus MIC 1.25 ug.mL-1 10.1021/jm00218a018
Staphylococcus aureus Staphylococcus aureus MIC 4.0 ug.mL-1 10.1021/jm00346a024
Staphylococcus aureus Staphylococcus aureus MIC 16.0 ug.mL-1 10.1128/aac.01472-06
None ADMET CL 3.3 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET MRT 2.3 hr 10.1124/dmd.108.020479
None ADMET RHR 100.0 None 10.1021/jm00369a001
None ADMET RVmax 100.0 None 10.1021/jm00369a001
None ADMET T1/2 1.5 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.46 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None NON-PROTEIN TARGET Fu 0.8 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Activity 15.0 None 10.1128/aac.01439-06
None Unchecked Activity 100.0 % 10.1128/aac.00175-08
None Unchecked FC 2.0 None 10.1128/aac.00537-07
None Unchecked Hepatotoxicity (acute) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Kcat 0.56 /s 10.1128/aac.01145-07
None Unchecked Kcat 16.0 /s 10.1128/aac.00743-09
None Unchecked Kcat 37.0 /s 10.1128/aac.00218-07
None Unchecked Kcat 37.0 /s 10.1128/aac.01004-09
None Unchecked Kcat 38.0 /s 10.1128/aac.01252-09
None Unchecked Kcat 50.0 /s 10.1128/aac.00608-08
None Unchecked Kcat 89.0 /s 10.1128/aac.00175-08
None Unchecked Kcat 99.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 100.0 /s 10.1128/aac.01252-09
None Unchecked Kcat 112.0 /s 10.1128/aac.00608-08
None Unchecked Kcat 120.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 140.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 140.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 170.0 /s 10.1128/aac.00961-09
None Unchecked Kcat 190.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 190.0 /s 10.1128/aac.00175-08
None Unchecked Kcat 196.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 228.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 230.0 /s 10.1128/aac.00608-08
None Unchecked Kcat 240.0 /s 10.1128/aac.00608-08
None Unchecked Kcat 240.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 300.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 300.0 /s 10.1128/aac.01252-09
None Unchecked Kcat 300.0 /s 10.1128/aac.01284-08
None Unchecked Kcat 315.0 /s 10.1128/aac.00166-08
None Unchecked Kcat 320.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 412.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 440.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 470.0 /s 10.1128/aac.00098-10
None Unchecked Kcat 481.0 /s 10.1128/aac.01762-09
None Unchecked Kcat 490.0 /s 10.1128/aac.01004-09
None Unchecked Kcat 686.0 /s 10.1128/aac.01337-07
None Unchecked Kcat/Km 0.064 /s/microM 10.1128/aac.00175-08
None Unchecked Kcat/Km 0.21 /uM/s 10.1128/aac.00743-09
None Unchecked Kcat/Km 0.25 /mM/s 10.1128/aac.00608-08
None Unchecked Kcat/Km 0.3 None 10.1128/aac.01145-07
None Unchecked Kcat/Km 0.35 /mM/s 10.1128/aac.00608-08
None Unchecked Kcat/Km 0.56 /s/microM 10.1128/aac.00218-07
None Unchecked Kcat/Km 0.56 /s/microM 10.1128/aac.01004-09
None Unchecked Kcat/Km 0.8 /mM/s 10.1128/aac.00608-08
None Unchecked Kcat/Km 0.8 /uM/s 10.1128/aac.00050-10
None Unchecked Kcat/Km 0.86 /mM/s 10.1128/aac.00608-08
None Unchecked Kcat/Km 1.0 10'6/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 1.1 10'6/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 1.2 10'6/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 1.5 10'6/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 1.6 10'8/M/s 10.1128/aac.01337-07
None Unchecked Kcat/Km 1.7 10'5/M/s 10.1128/aac.01252-09
None Unchecked Kcat/Km 2.2 10'5/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 2.3 /s/microM 10.1128/aac.00175-08
None Unchecked Kcat/Km 2.5 /uM/s 10.1128/aac.01284-08
None Unchecked Kcat/Km 3.0 10'5/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 3.9 10'5/M/s 10.1128/aac.01252-09
None Unchecked Kcat/Km 4.5 /s/microM 10.1128/aac.01004-09
None Unchecked Kcat/Km 7.1 10'5/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 7.6 10'5/s/M 10.1128/aac.00098-10
None Unchecked Kcat/Km 9.5 10'6/M/s 10.1128/aac.01252-09
None Unchecked Kcat/Km 10.5 /uM/s 10.1128/aac.00166-08
None Unchecked Kcat/Km 22.0 /mM/s 10.1128/aac.01145-07
None Unchecked Kcat/Km 250.0 /s/mM 10.1128/aac.01762-09
None Unchecked Kcat/Km 330.0 /s/mM 10.1128/aac.01762-09
None Unchecked Kcat/Km 360.0 /s/mM 10.1128/aac.01762-09
None Unchecked Kcat/Km 595.0 /s/mM 10.1128/aac.01762-09
None Unchecked Kcat/Km 1145.0 /s/mM 10.1128/aac.01762-09
None Unchecked Kcat/Km 3300.0 /s/mM 10.1128/aac.01762-09
None Unchecked Km 276.0 ug ml-1 10.1016/s0960-894x(99)00549-1
None Unchecked Km 4000.0 nM 10.1128/aac.01252-09
None Unchecked Km 4400.0 nM 10.1128/aac.01337-07
None Unchecked Km 26000.0 nM 10.1128/aac.01145-07
None Unchecked Km 30000.0 nM 10.1128/aac.00166-08
None Unchecked Km 66000.0 nM 10.1128/aac.00218-07
None Unchecked Km 66000.0 nM 10.1128/aac.01004-09
None Unchecked Km 80000.0 nM 10.1128/aac.00743-09
None Unchecked Km 83000.0 nM 10.1128/aac.00175-08
None Unchecked Km 110000.0 nM 10.1128/aac.01004-09
None Unchecked Km 120000.0 nM 10.1128/aac.01284-08
None Unchecked Km 125000.0 nM 10.1128/aac.01762-09
None Unchecked Km 200000.0 nM 10.1128/aac.00098-10
None Unchecked Km 250000.0 nM 10.1128/aac.00098-10
None Unchecked Km 270000.0 nM 10.1128/aac.00098-10
None Unchecked Km 290000.0 nM 10.1128/aac.00098-10
None Unchecked Km 300000.0 nM 10.1128/aac.00098-10
None Unchecked Km 330000.0 nM 10.1128/aac.01762-09
None Unchecked Km 400000.0 nM 10.1128/aac.00098-10
None Unchecked Km 420000.0 nM 10.1128/aac.01762-09
None Unchecked Km 430000.0 nM 10.1128/aac.00098-10
None Unchecked Km 450000.0 nM 10.1128/aac.00098-10
None Unchecked Km 600000.0 nM 10.1128/aac.01252-09
None Unchecked Km 630000.0 nM 10.1128/aac.01762-09
None Unchecked Km 770000.0 nM 10.1128/aac.00961-09
None Unchecked Km 770000.0 nM 10.1128/aac.01252-09
None Unchecked Km 950000.0 nM 10.1128/aac.01762-09
None Unchecked Km 1400000.0 nM 10.1128/aac.00175-08
None Unchecked Km 60000000.0 nM 10.1128/aac.00608-08
None Unchecked Km 130000000.0 nM 10.1128/aac.00608-08
None Unchecked Km 650000000.0 nM 10.1128/aac.00608-08
None Unchecked Km 950000000.0 nM 10.1128/aac.00608-08
None Unchecked Potency 9959.7 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Vmax 1.0 None 10.1016/s0960-894x(99)00549-1
None Unchecked Vmax / Km 1.0 None 10.1016/s0960-894x(99)00549-1

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017481 NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12.O=C(O)Cc1cccs1>>O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12 MNXR129399
AKRT022460 O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12>>O=C(Cc1cccs1)N[C@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(C[n+]2ccccc2)CS1 enzymemap_78591