clavulanic acid [Ligand Id: 11128] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL777 (Clavulanate, BRL 14151, Clavulanic Acid, BRL-14151, Clavulanic acid, RX-10100)
  • Bacterial beta-lactamase TEM in Bacteria [ChEMBL: CHEMBL2364670] [UniProtKB: P62593]
  • This target only has 0 pki data point
  • 0
1 CHEMBL777_lig_chart_1 Bacterial beta-lactamase TEM Bacteria
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  • Beta-lactamase in Pseudomonas aeruginosa [ChEMBL: CHEMBL3885668] [UniProtKB: D2SSQ3]
  • Beta-lactamase in Enterobacter cloacae [ChEMBL: CHEMBL2725] [UniProtKB: P05364]
  • Beta-lactamase in S.aureus [ChEMBL: CHEMBL4114] [UniProtKB: P00807]
  • Beta-lactamase in Pseudomonas luteola [ChEMBL: CHEMBL3308938] [UniProtKB: Q670S6]
  • Beta-lactamase in Bacillus clausii [ChEMBL: CHEMBL5439] [UniProtKB: A8RR46]
  • Beta-lactamase in Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) [ChEMBL: CHEMBL5031] [UniProtKB: P24735]
  • This target only has 0 pki data point
  • 0
2 CHEMBL777_lig_chart_2 Beta-lactamase Pseudomonas aeruginosaEnterobacter cloacaeS.aureusPseudomonas luteolaBacillus clausiiPseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
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  • Beta-lactamase AmpC in Escherichia coli K-12 [ChEMBL: CHEMBL2026] [UniProtKB: P00811]
  • This target only has 0 pki data point
  • 0
3 CHEMBL777_lig_chart_3 Beta-lactamase AmpC Escherichia coli K-12
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  • Beta-lactamase bla(BEL1) in Pseudomonas aeruginosa [ChEMBL: CHEMBL3885670] [UniProtKB: Q3SAW3]
  • This target only has 0 pki data point
  • 0
4 CHEMBL777_lig_chart_4 Beta-lactamase bla(BEL1) Pseudomonas aeruginosa
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  • Beta-lactamase class C in Enterobacter cloacae [ChEMBL: CHEMBL3499] [UniProtKB: Q59401]
  • This target only has 0 pki data point
  • 0
5 CHEMBL777_lig_chart_5 Beta-lactamase class C Enterobacter cloacae
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  • Beta-lactamase CTX-M in Escherichia coli [ChEMBL: CHEMBL6131] [UniProtKB: Q9EXV5]
  • This target only has 0 pki data point
  • 0
6 CHEMBL777_lig_chart_6 Beta-lactamase CTX-M Escherichia coli
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  • Beta-lactamase GES-13 in Pseudomonas aeruginosa [ChEMBL: CHEMBL1250341] [UniProtKB: D1MIX9]
  • This target only has 0 pki data point
  • 0
7 CHEMBL777_lig_chart_7 Beta-lactamase GES-13 Pseudomonas aeruginosa
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  • Beta-lactamase OXA-1 in Escherichia coli [ChEMBL: CHEMBL4951] [UniProtKB: P13661]
  • This target only has 0 pki data point
  • 0
8 CHEMBL777_lig_chart_8 Beta-lactamase OXA-1 Escherichia coli
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  • Beta-lactamase SCO-1 in Escherichia coli [ChEMBL: CHEMBL1075073] [UniProtKB: A1E3K9]
  • This target only has 0 pki data point
  • 0
9 CHEMBL777_lig_chart_9 Beta-lactamase SCO-1 Escherichia coli
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  • Beta-lactamase SHV-1 in Escherichia coli [ChEMBL: CHEMBL5956] [UniProtKB: P0AD63]
  • Beta-lactamase SHV-1 in Klebsiella pneumoniae [ChEMBL: CHEMBL5094] [UniProtKB: P0AD64]
  • This target only has 0 pki data point
  • 0
10 CHEMBL777_lig_chart_10 Beta-lactamase SHV-1 Escherichia coliKlebsiella pneumoniae
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  • Beta-lactamase SHV-5 in Klebsiella pneumoniae [ChEMBL: CHEMBL1075174] [UniProtKB: P0A3M1]
  • This target only has 1 pki data point
  • 4.6
11 CHEMBL777_lig_chart_11 Beta-lactamase SHV-5 Klebsiella pneumoniae
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  • Beta-lactamase SHV-55 in Klebsiella pneumoniae [ChEMBL: CHEMBL1255144] [UniProtKB: Q4TVR4]
  • This target only has 0 pki data point
  • 0
12 CHEMBL777_lig_chart_12 Beta-lactamase SHV-55 Klebsiella pneumoniae
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  • Beta-lactamase SHV-72 in Klebsiella pneumoniae [ChEMBL: CHEMBL1255121] [UniProtKB: A0ZX81]
  • This target only has 0 pki data point
  • 0
13 CHEMBL777_lig_chart_13 Beta-lactamase SHV-72 Klebsiella pneumoniae
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  • Beta-lactamase TEM in Escherichia coli [ChEMBL: CHEMBL2065] [UniProtKB: P62593]
  • This target only has 1 pki data point
  • 6.1
14 CHEMBL777_lig_chart_14 Beta-lactamase TEM Escherichia coli
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  • Beta-lactamase TEM-125 in Escherichia coli [ChEMBL: CHEMBL5041] [UniProtKB: Q6GWS8]
  • This target only has 0 pki data point
  • 0
15 CHEMBL777_lig_chart_15 Beta-lactamase TEM-125 Escherichia coli
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  • Carbapenem-hydrolizing beta-lactamase SFC-1 in Serratia fonticola [ChEMBL: CHEMBL5042] [UniProtKB: Q6JP75]
  • This target only has 0 pki data point
  • 0
16 CHEMBL777_lig_chart_16 Carbapenem-hydrolizing beta-lactamase SFC-1 Serratia fonticola
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  • Carbepenem-hydrolyzing beta-lactamase KPC in Klebsiella pneumoniae [ChEMBL: CHEMBL6132] [UniProtKB: Q9F663]
  • This target only has 1 pki data point
  • 4.96
17 CHEMBL777_lig_chart_17 Carbepenem-hydrolyzing beta-lactamase KPC Klebsiella pneumoniae
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  • Class D beta-lactamase in Brachyspira pilosicoli [ChEMBL: CHEMBL1255145] [UniProtKB: Q50H31]
  • This target only has 0 pki data point
  • 0
18 CHEMBL777_lig_chart_18 Class D beta-lactamase Brachyspira pilosicoli
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  • Extended-spectrum beta-lactamase CTX-M-53 in Salmonella enterica subsp. enterica serovar Westhampton [ChEMBL: CHEMBL1667678] [UniProtKB: Q2XPY6]
  • This target only has 0 pki data point
  • 0
19 CHEMBL777_lig_chart_19 Extended-spectrum beta-lactamase CTX-M-53 Salmonella enterica subsp. enterica serovar Westhampton
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  • Gil1 in Citrobacter gillenii [ChEMBL: CHEMBL1075063] [UniProtKB: A4KCT8]
  • This target only has 0 pki data point
  • 0
20 CHEMBL777_lig_chart_20 Gil1 Citrobacter gillenii
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  • elastase, neutrophil expressed/Leukocyte elastase in Human [ChEMBL: CHEMBL248] [GtoPdb: 2358] [UniProtKB: P08246]
  • This target only has 0 pki data point
  • 0
21 CHEMBL777_lig_chart_21 Leukocyte elastase Human
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Bacterial beta-lactamase TEM in Bacteria (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2364670] [UniProtKB: P62593]
ChEMBL Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by determining the concentration of inhibitor at which 50% of the nitrocefin hydrolysis is inhibited by the particular enzyme. Assays are performed with beta -lactamases expressed in the pET system (Novagen, San Diego, Calif.) without signal peptides. They contain an N-terminal hexa-Histidine tag that is used for purification on Ni-NTA (Qiagen, Hilden, Germany). The compounds are prepared as 50 mM stocks in DMSO and diluted into buffer P1 (50 mM phosphate, pH 7) to a final concentration of 10% DMSO. All further dilutions are done in P2 (P1 with 10% DMSO). Enzyme and compound dilutions are pre-incubated for 10 min at 37 C. and the reaction is started with the addition of pre-warmed (37 C.) nitrocefin at a final concentration of 50 mM. The change in absorption at 490 nm is followed at 37 C. for 10 min with 30 s intervals. B 7.53 pIC50 29.5 nM IC50 US-9120808-B2. Substituted clavulanic acid (2015)
Beta-lactamase in Pseudomonas aeruginosa (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3885668] [UniProtKB: D2SSQ3]
ChEMBL Inhibition of Pseudomonas aeruginosa 531 beta-lactamase BEL-2 B 7 pIC50 100 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 533-535 [PMID:19884378]
Beta-lactamase in Enterobacter cloacae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2725] [UniProtKB: P05364]
ChEMBL Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cloacae after 15 min of pre-incubation with the enzyme at 37 degree C B 4 pIC50 100000 nM IC50 Bioorg. Med. Chem. Lett. (1997) 7: 2217-2222
ChEMBL Inhibition of Enterobacter cloacae beta-lactamase P99 assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation B 4 pIC50 >100000 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 5132-5138 [PMID:20921316]
ChEMBL Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99 B 4.7 pIC50 >20000 nM IC50 Bioorg. Med. Chem. Lett. (1995) 5: 1513-1518
ChEMBL Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2 B 4.7 pIC50 >20000 nM IC50 Bioorg. Med. Chem. Lett. (1995) 5: 1513-1518
Beta-lactamase in S.aureus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4114] [UniProtKB: P00807]
ChEMBL Inhibitory activity against Penicillinase from Staphylococcus aureus TH-14 using piperacillin (40 uM) as a substrate B 7.1 pIC50 80 nM IC50 J. Med. Chem. (1987) 30: 1469-1474 [PMID:3039137]
Beta-lactamase in Pseudomonas luteola (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3308938] [UniProtKB: Q670S6]
ChEMBL Inhibition of Pseudomonas luteola LAM Beta-lactamase LUT-1 B 7.44 pIC50 36 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 45-51 [PMID:19884377]
Beta-lactamase in Bacillus clausii (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5439] [UniProtKB: A8RR46]
ChEMBL Inhibition of Bacillus clausii NR beta-lactamase BCL1 expressed in Escherichia coli BL21 (DE3) B 7.07 pIC50 85 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 4009-4014 [PMID:17846134]
Beta-lactamase in Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5031] [UniProtKB: P24735]
ChEMBL Inhibition of Pseudomonas aeruginosa beta-lactamase AmpC assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation B 4 pIC50 >100000 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 5132-5138 [PMID:20921316]
ChEMBL Inhibitory concentration was evaluated as concentration required for 50% inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase B 6.1 pIC50 800 nM IC50 J. Med. Chem. (1998) 41: 3961-3971 [PMID:9767633]
Beta-lactamase AmpC in Escherichia coli K-12 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2026] [UniProtKB: P00811]
ChEMBL Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase B 7.82 pIC50 15 nM IC50 J. Med. Chem. (1998) 41: 3961-3971 [PMID:9767633]
ChEMBL Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase B 7.82 pIC50 15 nM IC50 J. Med. Chem. (1998) 41: 3961-3971 [PMID:9767633]
Beta-lactamase bla(BEL1) in Pseudomonas aeruginosa (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3885670] [UniProtKB: Q3SAW3]
ChEMBL Inhibition of Pseudomonas aeruginosa 51170 beta-lactamase BEL-1 B 7 pIC50 100 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 533-535 [PMID:19884378]
Beta-lactamase class C in Enterobacter cloacae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3499] [UniProtKB: Q59401]
ChEMBL The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration B 4 pIC50 100000 nM IC50 Bioorg. Med. Chem. Lett. (2002) 12: 971-975 [PMID:11959006]
Beta-lactamase CTX-M in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6131] [UniProtKB: Q9EXV5]
ChEMBL Inhibition of Escherichia coli CTX-M-15 B 8.05 pIC50 9 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 3089-3095 [PMID:17591851]
Beta-lactamase GES-13 in Pseudomonas aeruginosa (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250341] [UniProtKB: D1MIX9]
ChEMBL Inhibition of Pseudomonas aeruginosa GES-13 beta lactamase B 7 pIC50 100 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 1331-1333 [PMID:20065056]
Beta-lactamase OXA-1 in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4951] [UniProtKB: P13661]
ChEMBL Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from Escherichia coli OXA1 using ampicillin (40 uM) as a substrate B 5.49 pIC50 3200 nM IC50 J. Med. Chem. (1987) 30: 1469-1474 [PMID:3039137]
Beta-lactamase SCO-1 in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075073] [UniProtKB: A1E3K9]
ChEMBL Inhibition of Escherichia coli beta-lactamase SCO1 B 7.15 pIC50 70 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 2185-2188 [PMID:17353248]
Beta-lactamase SHV-1 in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5956] [UniProtKB: P0AD63]
ChEMBL Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by determining the concentration of inhibitor at which 50% of the nitrocefin hydrolysis is inhibited by the particular enzyme. Assays are performed with beta -lactamases expressed in the pET system (Novagen, San Diego, Calif.) without signal peptides. They contain an N-terminal hexa-Histidine tag that is used for purification on Ni-NTA (Qiagen, Hilden, Germany). The compounds are prepared as 50 mM stocks in DMSO and diluted into buffer P1 (50 mM phosphate, pH 7) to a final concentration of 10% DMSO. All further dilutions are done in P2 (P1 with 10% DMSO). Enzyme and compound dilutions are pre-incubated for 10 min at 37 C. and the reaction is started with the addition of pre-warmed (37 C.) nitrocefin at a final concentration of 50 mM. The change in absorption at 490 nm is followed at 37 C. for 10 min with 30 s intervals. B 7.52 pIC50 30.3 nM IC50 US-9120808-B2. Substituted clavulanic acid (2015)
ChEMBL Inhibition of Escherichia coli SHV1 B 7.55 pIC50 28 nM IC50 J. Med. Chem. (2007) 50: 4113-4121 [PMID:17665896]
Beta-lactamase SHV-1 in Klebsiella pneumoniae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5094] [UniProtKB: P0AD64]
ChEMBL Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-1 B 6.77 pIC50 170 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1806-1811 [PMID:18316518]
ChEMBL Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-1 B 6.77 pIC50 170 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1897-1898 [PMID:18316524]
Beta-lactamase SHV-5 in Klebsiella pneumoniae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075174] [UniProtKB: P0A3M1]
ChEMBL Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105 B 4.6 pKi 25360 nM Ki Med Chem Res (2012) 21: 2229-2237
Beta-lactamase SHV-55 in Klebsiella pneumoniae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1255144] [UniProtKB: Q4TVR4]
ChEMBL Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-55 B 7.7 pIC50 20 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1897-1898 [PMID:18316524]
Beta-lactamase SHV-72 in Klebsiella pneumoniae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1255121] [UniProtKB: A0ZX81]
ChEMBL Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-72 B 5.76 pIC50 1720 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1806-1811 [PMID:18316518]
Beta-lactamase TEM in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2065] [UniProtKB: P62593]
ChEMBL Inhibition constant (Ki) for TEM-1 beta-lactamase B 6.1 pKi 800 nM Ki J. Med. Chem. (1988) 31: 370-374 [PMID:3257523]
ChEMBL The compound was tested for its inhibitory activity towards Class A TEM-1 beta-lactamase from Escherichia coli at 0.3 umol B 4.6 pIC50 25000 nM IC50 Bioorg. Med. Chem. Lett. (2002) 12: 971-975 [PMID:11959006]
ChEMBL Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from Escherichia coli TEM2 using penicillin G (40 uM) as a substrate B 4.68 pIC50 21000 nM IC50 J. Med. Chem. (1987) 30: 1469-1474 [PMID:3039137]
ChEMBL Inhibition of Escherichia coli K12 TEM1 B 6.77 pIC50 170 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 2185-2188 [PMID:17353248]
ChEMBL Inhibition of Escherichia coli DH5alpha beta-lactamase TEM-1 B 7.1 pIC50 80 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 4181-4183 [PMID:17709463]
ChEMBL Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2 B 7.22 pIC50 60 nM IC50 Bioorg. Med. Chem. Lett. (1995) 5: 1513-1518
ChEMBL Compound was evaluated for beta-lactamase inhibition activity of Escherichia coli after 15 min of pre-incubation with the enzyme at 37 degree C B 7.4 pIC50 40 nM IC50 Bioorg. Med. Chem. Lett. (1997) 7: 2217-2222
ChEMBL Inhibition of Escherichia coli TEM1 B 7.52 pIC50 30 nM IC50 J. Med. Chem. (2007) 50: 4113-4121 [PMID:17665896]
Beta-lactamase TEM-125 in Escherichia coli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5041] [UniProtKB: Q6GWS8]
ChEMBL Inhibition of Escherichia coli DH5alpha beta-lactamase TEM-158 B 5.07 pIC50 8600 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 4181-4183 [PMID:17709463]
Carbapenem-hydrolizing beta-lactamase SFC-1 in Serratia fonticola (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5042] [UniProtKB: Q6JP75]
ChEMBL Inhibition of Serratia fonticola UTAD54 SFC1 beta lactamase expressed in Escherichia coli BL21(DE3) by SDS-PAGE B 4.14 pIC50 72800 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 4512-4514 [PMID:17875998]
Carbepenem-hydrolyzing beta-lactamase KPC in Klebsiella pneumoniae (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6132] [UniProtKB: Q9F663]
ChEMBL Inhibition of Klebsiella pneumoniae 1534 beta-lactamase KPC-2 by competitive assay B 4.96 pKi 11000 nM Ki Antimicrob. Agents Chemother. (2010) 54: 2867-2877 [PMID:20421396]
ChEMBL Inhibition of carbapenem-resistant Klebsiella pneumoniae carbepenem-hydrolyzing beta-lactamase KPC-1 B 4.98 pIC50 10500 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 328-332 [PMID:19901091]
Class D beta-lactamase in Brachyspira pilosicoli (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1255145] [UniProtKB: Q50H31]
ChEMBL Inhibition of Brachyspira pilosicoli beta-lactamase OXA-63 expressed in Escherichia coli BL21 (DE3) assessed as reduction in nitrocefin hydrolysis by spectrophotometry relative to oxacillin B 5.7 pIC50 2000 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1264-1268 [PMID:18212108]
Extended-spectrum beta-lactamase CTX-M-53 in Salmonella enterica subsp. enterica serovar Westhampton (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1667678] [UniProtKB: Q2XPY6]
ChEMBL Inhibition of Salmonella enterica serotype Westhampton beta-lactamase CTX-M-53 B 8 pIC50 10 nM IC50 Antimicrob. Agents Chemother. (2009) 53: 1944-1951 [PMID:19273683]
Gil1 in Citrobacter gillenii (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075063] [UniProtKB: A4KCT8]
ChEMBL Inhibition of Citrobacter gillenii CIP 106783 Beta-lactamase GIL1 expressed in Escherichia coli DH10B B 8.05 pIC50 9 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 1365-1372 [PMID:17242148]
elastase, neutrophil expressed/Leukocyte elastase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL248] [GtoPdb: 2358] [UniProtKB: P08246]
ChEMBL Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme B 4.4 pIC50 <40000 nM IC50 J. Med. Chem. (1990) 33: 2513-2521 [PMID:2391691]

ChEMBL data shown on this page come from version 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]