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Popular Name: Benzyltrisulfide Benzyltrisulfide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-5-O HT-1080 (Fibrosarcoma Cells) (cluster #5 Of 6), Other Other 1900 0.47 Functional ≤ 10μM
Z80224-11-O MCF7 (Breast Carcinoma Cells) (cluster #11 Of 14), Other Other 6600 0.43 Functional ≤ 10μM
Z80355-1-O OVCAR-4 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1400 0.48 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 5100 0.44 Functional ≤ 10μM
Z81034-7-O A2780 (Ovarian Carcinoma Cells) (cluster #7 Of 10), Other Other 400 0.53 Functional ≤ 10μM
Z81072-4-O Jurkat (Acute Leukemic T-cells) (cluster #4 Of 10), Other Other 350 0.53 Functional ≤ 10μM
Z81247-9-O HeLa (Cervical Adenocarcinoma Cells) (cluster #9 Of 9), Other Other 2500 0.46 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 2400 0.46 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) 5.03 2.82 -4.03 0 0 0 0 278.467 6 ↓

Parameters Provided:

target.name = Z81072-4-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z81072-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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