UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[4-(1-naphthyl)butyl]-2,8-dioxabicyclo[3.2.1]octan (1S,3S,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1800 0.21 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) 1.85 12.41 -248.25 2 12 -3 206 543.501 12 ↓
Lo Low (pH 4.5-6) 1.85 10.45 -143.1 3 12 -2 203 544.509 12 ↓
Lo Low (pH 4.5-6) 1.85 10.27 -122.47 3 12 -2 203 544.509 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[4-(1-naphthyl)butyl]-2,8-dioxabicyclo[3.2.1]octan (1S,3R,4R,5R,6R,7R)-6-butanoylox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1800 0.21 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) 1.85 11.42 -245.85 2 12 -3 206 543.501 12 ↓
Lo Low (pH 4.5-6) 1.85 9.51 -139.18 3 12 -2 203 544.509 12 ↓
Lo Low (pH 4.5-6) 1.85 10.07 -120.98 3 12 -2 203 544.509 12 ↓

Parameters Provided:

ring.id = 55442
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 55442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55442&filter.purchasability=annotated

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