UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: Dicumarol Dicumarol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-1-E Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
PCSK7-1-E Subtilisin/kexin Type 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.35 ADME/T ≤ 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) 3.33 9.94 -141.69 0 6 -2 107 334.283 2 ↓
Ref Reference (pH 7) 3.33 8.89 -64.51 1 6 -1 104 335.291 2 ↓
Mid Mid (pH 6-8) 3.33 7.78 -16.67 2 6 0 101 336.299 2 ↓

Parameters Provided:

annotation.name = PCSK7_HUMAN
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 'PCSK7\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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