UCSF

ZINC03787060

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 No

Popular Name: Tazobactam Tazobactam

Find On: PubMed — Wikipedia — Google

CAS Numbers: 89785-84-2 , 89786-04-9 , [89786-04-9]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.22 -0.82 -55.23 0 9 -1 125 299.288 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.59e+00 g/l DrugBank-approved
Purity 97% Fluorochem
Therapy b-lactamase inhibitor SMDC Pharmakon
PUBCHEM_PATENT_ID EP0467049A1; EP0640607A1; EP0640607B1; EP0664117A1; EP0735871A1; EP0775144A1; EP0796262A1; EP0832984A1; EP0850230A1; EP0900197A1; EP0911030A2; EP0925308A2; EP0934262A1; EP0966471A1; EP0966481A2; EP0968199A1; EP0979229A1; EP1009415A1; EP1012139A1; EP104866 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A0ZX81-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 80 0.50 Binding ≤ 10μM
A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 10 0.56 Binding ≤ 10μM
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 96 0.49 Binding ≤ 10μM
A4KCT8-1-B Gil1 (cluster #1 Of 1), Bacterial Bacteria 40 0.52 Binding ≤ 10μM
A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 4 0.59 Binding ≤ 10μM
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 190 0.47 Binding ≤ 10μM
B8R6A5-1-B PenB Class A Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 500 0.44 Binding ≤ 10μM
BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 110 0.49 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 290 0.46 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 297 0.46 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 510 0.44 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 60 0.51 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 90 0.49 Binding ≤ 10μM
BLKPC-1-B Carbepenem-hydrolyzing Beta-lactamase KPC (cluster #1 Of 1), Bacterial Bacteria 374 0.45 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 60 0.51 Binding ≤ 10μM
Q2XPY6-1-B Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial Bacteria 2 0.61 Binding ≤ 10μM
Q46991-1-B IMI-1 (cluster #1 Of 1), Bacterial Bacteria 30 0.53 Binding ≤ 10μM
Q50H31-1-B Class D Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 160 0.48 Binding ≤ 10μM
Q59401-1-B Beta-lactamase Class C (cluster #1 Of 1), Bacterial Bacteria 3400 0.38 Binding ≤ 10μM
Q6GWS8-1-B Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial Bacteria 240 0.46 Binding ≤ 10μM
Q6JP75-1-B Carbapenem-hydrolizing Beta-lactamase SFC-1 (cluster #1 Of 1), Bacterial Bacteria 6900 0.36 Binding ≤ 10μM
Q6W9J1-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 60 0.51 Binding ≤ 10μM
Q6W9J1-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 320 0.45 Binding ≤ 10μM
Q9EXV5-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 2 0.61 Binding ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 830 0.43 Functional ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 943 0.42 Functional ≤ 10μM
BLAT-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 25 0.53 Functional ≤ 10μM
BLO1-1-B Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial Bacteria 4800 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_PSEAE P24735 Beta-lactamase, Pseae 820 0.43 Binding ≤ 1μM
Q9EXV5_ECOLX Q9EXV5 Beta-lactamase, Ecolx 2 0.61 Binding ≤ 1μM
AMPC_ENTCL P05364 Beta-lactamase, Entcl 100 0.49 Binding ≤ 1μM
A0ZX81_KLEPN A0ZX81 Beta-lactamase, Klepn 80 0.50 Binding ≤ 1μM
AMPC_CITFR P05193 Beta-lactamase, Citfr 930 0.42 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 250 0.46 Binding ≤ 1μM
BLAC_BACLI P00808 Beta-lactamase, Bacli 510 0.44 Binding ≤ 1μM
BLAC_STAAU P00807 Beta-lactamase, Staau 290 0.46 Binding ≤ 1μM
AMPC_MORMO P94958 Beta-lactamase, Mormo 190 0.47 Binding ≤ 1μM
A8RR46_BACCS A8RR46 Beta-lactamase, Baccs 4 0.59 Binding ≤ 1μM
D1MIX9_PSEAI D1MIX9 Beta-lactamase GES-13, Pseai 60 0.51 Binding ≤ 1μM
A1E3K9_ECOLX A1E3K9 Beta-lactamase SCO-1, Ecolx 10 0.56 Binding ≤ 1μM
BLA1_KLEPN P0AD64 Beta-lactamase SHV-1, Klepn 110 0.49 Binding ≤ 1μM
BLA1_ECOLX P0AD63 Beta-lactamase SHV-1, Ecolx 222 0.47 Binding ≤ 1μM
Q6W9J1_ENTCL Q6W9J1 Beta-lactamase TEM, Entcl 320 0.45 Binding ≤ 1μM
BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 100 0.49 Binding ≤ 1μM
Q6GWS8_ECOLX Q6GWS8 Beta-lactamase TEM-125, Ecolx 240 0.46 Binding ≤ 1μM
BLKPC_KLEPN Q9F663 Carbepenem-hydrolyzing Beta-lactamase KPC, Klepn 370 0.45 Binding ≤ 1μM
Q50H31_BRAPL Q50H31 Class D Beta-lactamase, Brapl 160 0.48 Binding ≤ 1μM
Q2XPY6_SALET Q2XPY6 Extended-spectrum Beta-lactamase CTX-M-53, Salet 2.2 0.61 Binding ≤ 1μM
A4KCT8_9ENTR A4KCT8 Gil1, 9entr 40 0.52 Binding ≤ 1μM
Q46991_ENTCL Q46991 IMI-1, Entcl 30 0.53 Binding ≤ 1μM
B8R6A5_9BURK B8R6A5 PenB Class A Beta-lactamase, 9burk 500 0.44 Binding ≤ 1μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 96 0.49 Binding ≤ 1μM
BLAC_BACLI P00808 Beta-lactamase, Bacli 510 0.44 Binding ≤ 10μM
BLAC_STAAU P00807 Beta-lactamase, Staau 2570 0.39 Binding ≤ 10μM
AMPC_MORMO P94958 Beta-lactamase, Mormo 190 0.47 Binding ≤ 10μM
A8RR46_BACCS A8RR46 Beta-lactamase, Baccs 4 0.59 Binding ≤ 10μM
AMPC_PSEAE P24735 Beta-lactamase, Pseae 2110 0.40 Binding ≤ 10μM
Q9EXV5_ECOLX Q9EXV5 Beta-lactamase, Ecolx 2 0.61 Binding ≤ 10μM
AMPC_ENTCL P05364 Beta-lactamase, Entcl 100 0.49 Binding ≤ 10μM
A0ZX81_KLEPN A0ZX81 Beta-lactamase, Klepn 80 0.50 Binding ≤ 10μM
AMPC_CITFR P05193 Beta-lactamase, Citfr 930 0.42 Binding ≤ 10μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 250 0.46 Binding ≤ 10μM
Q59401_ENTCL Q59401 Beta-lactamase Class C, Entcl 3400 0.38 Binding ≤ 10μM
D1MIX9_PSEAI D1MIX9 Beta-lactamase GES-13, Pseai 60 0.51 Binding ≤ 10μM
A1E3K9_ECOLX A1E3K9 Beta-lactamase SCO-1, Ecolx 10 0.56 Binding ≤ 10μM
BLA1_KLEPN P0AD64 Beta-lactamase SHV-1, Klepn 110 0.49 Binding ≤ 10μM
BLA1_ECOLX P0AD63 Beta-lactamase SHV-1, Ecolx 222 0.47 Binding ≤ 10μM
BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 100 0.49 Binding ≤ 10μM
Q6W9J1_ENTCL Q6W9J1 Beta-lactamase TEM, Entcl 320 0.45 Binding ≤ 10μM
Q6GWS8_ECOLX Q6GWS8 Beta-lactamase TEM-125, Ecolx 240 0.46 Binding ≤ 10μM
Q6JP75_SERFO Q6JP75 Carbapenem-hydrolizing Beta-lactamase SFC-1, Serfo 6900 0.36 Binding ≤ 10μM
BLKPC_KLEPN Q9F663 Carbepenem-hydrolyzing Beta-lactamase KPC, Klepn 370 0.45 Binding ≤ 10μM
Q50H31_BRAPL Q50H31 Class D Beta-lactamase, Brapl 160 0.48 Binding ≤ 10μM
Q2XPY6_SALET Q2XPY6 Extended-spectrum Beta-lactamase CTX-M-53, Salet 2.2 0.61 Binding ≤ 10μM
A4KCT8_9ENTR A4KCT8 Gil1, 9entr 40 0.52 Binding ≤ 10μM
Q46991_ENTCL Q46991 IMI-1, Entcl 30 0.53 Binding ≤ 10μM
B8R6A5_9BURK B8R6A5 PenB Class A Beta-lactamase, 9burk 500 0.44 Binding ≤ 10μM
A2RP81_CITFR A2RP81 PER-2 Beta-lactamase, Citfr 96 0.49 Binding ≤ 10μM
AMPC_ENTCL P05364 Beta-lactamase, Entcl 4000 0.38 Functional ≤ 10μM
BLO1_ECOLX P13661 Beta-lactamase OXA-1, Ecolx 4800 0.37 Functional ≤ 10μM
BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 25 0.53 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.