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

2086
2086

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Popular Name: Sulbactam Sulbactam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 6200 0.49 Binding ≤ 10μM
A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 75 0.66 Binding ≤ 10μM
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 1400 0.55 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 6500 0.48 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 800 0.57 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 370 0.60 Binding ≤ 10μM
D5HSX5-1-B Extended-spectrum Beta-lactamase PER-6 (cluster #1 Of 1), Bacterial Bacteria 4000 0.50 Binding ≤ 10μM
Q0VTR6-1-B ADC-14 Protein (cluster #1 Of 1), Bacterial Bacteria 1120 0.56 Binding ≤ 10μM
Q0VTR8-1-B ADC-16 Protein (cluster #1 Of 1), Bacterial Bacteria 7758 0.48 Binding ≤ 10μM
Q7X575-1-B Beta-lactamase SHV-11 (cluster #1 Of 1), Bacterial Bacteria 2400 0.52 Binding ≤ 10μM
Z50185-1-O Staphylococcus Aureus (cluster #1 Of 1), Other Other 6800 0.48 Binding ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 1), Other Other 1900 0.53 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) -2.38 -0.6 -51.76 0 6 -1 95 232.237 1 ↓
Lo Low (pH 4.5-6) 3.65 6.84 -38.29 3 3 1 46 292.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

4554508
4554508
4554509
4554509
4554510
4554510
4554511
4554511
1169
1169

Draw Identity 99% 90% 80% 70%

Popular Name: Potassium clavulanate Potassium clavulanate

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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 1720 0.58 Binding ≤ 10μM
A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 70 0.72 Binding ≤ 10μM
A4KCT8-1-B Gil1 (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 85 0.71 Binding ≤ 10μM
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 170 0.68 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 80 0.71 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
BLO1-1-B Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial Bacteria 3200 0.55 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 100 0.70 Binding ≤ 10μM
Q2XPY6-1-B Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial Bacteria 10 0.80 Binding ≤ 10μM
Q4TVR4-1-B Beta-lactamase SHV-55 (cluster #1 Of 1), Bacterial Bacteria 20 0.77 Binding ≤ 10μM
Q50H31-1-B Class D Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 2000 0.57 Binding ≤ 10μM
Q6GWS8-1-B Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial Bacteria 8600 0.51 Binding ≤ 10μM
Q9EXV5-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
BLAT-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 60 0.72 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 40 0.74 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) -2.42 -3.38 -49.41 1 6 -1 90 198.154 2 ↓

Parameters Provided:

annotation.name = D1MIX9_PSEAI
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'D1MIX9\\_PSEAI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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