UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid 2-(2,5-dimethyl-1H-pyrrol-1-yl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.45 Binding ≤ 10μM
PTPA-1-B Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Bacterial Bacteria 1600 0.48 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) 1.87 5.49 -54.5 1 4 -1 65 230.243 2 ↓

Analogs

8322763
8322763

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-(2-naphthyl)prop-2-en-1-one 1-(3,4-dimethoxyphenyl)-3-(2-nap…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTPA-1-B Protein Phosphatase 2A Regulatory Subunit B' (cluster #1 Of 1), Bacterial Bacteria 4900 0.31 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9800 0.29 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) 4.64 2.75 -12.22 0 3 0 35 318.372 5 ↓

Parameters Provided:

annotation.name = PTPA_MYCTU
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 'PTPA\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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