UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5826865
5826865

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Popular Name: 12(S)-hydroxy-16-HeptadecynoicAcid 12(S)-hydroxy-16-HeptadecynoicAcid

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4A4-1-E Cytochrome P450 4A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
CP4A4-1-E Cytochrome P450 4A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 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) 4.70 9.35 -48.49 1 3 -1 60 281.416 14 ↓

Analogs

5826864
5826864

Draw Identity 99% 90% 80% 70%

Popular Name: 12S-hydroxy-16-heptadecynoic acid 12S-hydroxy-16-heptadecynoic acid

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4A4-1-E Cytochrome P450 4A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
CP4A4-1-E Cytochrome P450 4A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 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) 4.70 9.35 -48.5 1 3 -1 60 281.416 14 ↓

Parameters Provided:

target.name = CP4A4-1-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 'CP4A4-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP4A4-1-E&target.type=B10&filter.purchasability=purchasable

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