UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4468780
4468780
4517167
4517167
39390677
39390677

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Popular Name: Cefotaxime sodium Cefotaxime sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2ZTR6-1-B Beta-lactamase ADC-33 (cluster #1 Of 1), Bacterial Bacteria 500 0.29 Binding ≤ 10μM
D6NSM8-1-B ADC-11 (cluster #1 Of 1), Bacterial Bacteria 2500 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) -0.87 4.39 -68.82 3 12 -1 176 454.466 8 ↓

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: Cefoxitin sodium Cefoxitin sodium

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Activity (Go SEA)

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:

annotation.name = D6NSM8_ACIBA
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 'D6NSM8\\_ACIBA' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=D6NSM8_ACIBA&filter.purchasability=purchasable

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