UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Dicumarol Dicumarol

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Activity (Go SEA)

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:

target.name = PCSK7-1-E
target.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 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 'PCSK7-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PCSK7-1-E&target.type=B10&filter.purchasability=purchasable

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