UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 2-(benzylthio)-4-(2-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(benzylthio)-4-(2-thienyl)-5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.32 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.32 Binding ≤ 10μM
Z100502-1-O ARO (Anaplastic Thyroid Carcinoma Cells) (cluster #1 Of 1), Other Other 8500 0.28 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) 5.84 0.98 -7.41 0 2 0 36 362.523 4 ↓
Lo Low (pH 4.5-6) 5.84 1.1 -35.03 1 2 1 37 363.531 4 ↓

Parameters Provided:

annotation.name = Z100502
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 'Z100502' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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