UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22129849
22129849
32911503
32911503
3830926
3830926
3830927
3830927

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Popular Name: Imipenem Imipenem

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 60 0.51 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 150 0.48 Binding ≤ 10μM
Z50028-2-O Streptococcus Pneumoniae (cluster #2 Of 2), Other Other 5300 0.37 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 10 0.56 Functional ≤ 10μM

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) -0.73 -0.55 -82.15 4 7 0 118 299.352 7 ↓

Analogs

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Popular Name: Aztreonam Aztreonam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 2000 0.28 Binding ≤ 10μM
A4ZYU9-1-B Beta-lactamase ACC-4 (cluster #1 Of 1), Bacterial Bacteria 32 0.37 Binding ≤ 10μM
B2ZTR6-1-B Beta-lactamase ADC-33 (cluster #1 Of 1), Bacterial Bacteria 7 0.41 Binding ≤ 10μM
D6NSM8-1-B ADC-11 (cluster #1 Of 1), Bacterial Bacteria 3000 0.28 Binding ≤ 10μM
Q3S5C3-1-B Efflux Transporter (cluster #1 Of 1), Bacterial Bacteria 6 0.41 Binding ≤ 10μM
Q48435-1-B Class C Beta-lactamase CMY-36 (cluster #1 Of 1), Bacterial Bacteria 6 0.41 Binding ≤ 10μM
Q83TT7-1-B AmpC (cluster #1 Of 1), Bacterial Bacteria 60 0.36 Binding ≤ 10μM

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) -3.67 0.58 -115.06 3 13 -2 207 433.424 7 ↓

Analogs

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Popular Name: Tazobactam Tazobactam

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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

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 ↓

Analogs

3977927
3977927
5273679
5273679
11592731
11592731
11592732
11592732
11592733
11592733

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Popular Name: PIPERACILLIN SODIUM PIPERACILLIN SODIUM

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 200 0.26 Binding ≤ 10μM

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) 0.74 7.44 -68.52 2 12 -1 159 516.556 6 ↓

Analogs

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Popular Name: Cefoxitin sodium Cefoxitin sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 140 0.34 Binding ≤ 10μM
B2ZTR6-1-B Beta-lactamase ADC-33 (cluster #1 Of 1), Bacterial Bacteria 100 0.35 Binding ≤ 10μM
D6NSM8-1-B ADC-11 (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM

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) 0.02 1.38 -73.9 3 10 -1 151 426.452 8 ↓

Parameters Provided:

target.name = A2RP81-1-B
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'A2RP81-1-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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