UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Thioglycolic acid Thioglycolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q79MP6-1-B Beta-lactamase (cluster #1 Of 2), Bacterial Bacteria 180 1.89 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) -0.12 1.33 -40.68 0 2 -1 40 91.111 1 ↓
Hi High (pH 8-9.5) -0.12 1.87 -111.91 0 2 -2 40 90.103 1 ↓

Analogs

5458989
5458989

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Popular Name: DiethylMaleate DiethylMaleate

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q79MP6-1-B Beta-lactamase (cluster #1 Of 2), Bacterial Bacteria 410 0.75 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) 0.96 6.51 -133.25 0 4 -2 80 170.164 4 ↓
Lo Low (pH 4.5-6) 0.96 4.37 -48.98 1 4 -1 77 171.172 4 ↓

Analogs

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Popular Name: 3-Mercaptopropionic acid 3-Mercaptopropionic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q79MP6-1-B Beta-lactamase (cluster #1 Of 2), Bacterial Bacteria 180 1.57 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) 0.15 2.14 -40.71 0 2 -1 40 105.138 2 ↓
Hi High (pH 8-9.5) 0.15 2.68 -101.44 0 2 -2 40 104.13 2 ↓

Parameters Provided:

annotation.name = Q79MP6_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 'Q79MP6\\_PSEAI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Q79MP6_PSEAI&filter.purchasability=purchasable

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