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Popular Name: 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione 2-((2-Hydroxyethyl)thio)-3-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4560 0.44 Binding ≤ 10μM
Z80118-1-O Detroit 551 (cluster #1 Of 1), Other Other 8170 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5190 0.44 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5160 0.44 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5140 0.44 Functional ≤ 10μM
Z80589-2-O WI-38 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 2), Other Other 7370 0.42 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 8400 0.42 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) 1.77 -1.58 -7.98 1 3 0 54 248.303 3 ↓

Parameters Provided:

annotation.name = Z80589
anotation.type = F10
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 'Z80589' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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