UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(4-phenylbutyl)-2,8-dioxabic (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4…

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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 137 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 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) 2.43 14.19 -245.46 2 12 -3 206 577.603 16 ↓
Lo Low (pH 4.5-6) 2.43 12.23 -141.25 3 12 -2 203 578.611 16 ↓
Lo Low (pH 4.5-6) 2.43 12.04 -120.46 3 12 -2 203 578.611 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(4-phenylbutyl)-2,8-dioxabic (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4…

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 137 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 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) 2.43 13.2 -243.6 2 12 -3 206 577.603 16 ↓
Lo Low (pH 4.5-6) 2.43 11.29 -138.04 3 12 -2 203 578.611 16 ↓
Lo Low (pH 4.5-6) 2.43 11.85 -118.86 3 12 -2 203 578.611 16 ↓

Parameters Provided:

ring.id = 55461
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 = 55461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55461&filter.purchasability=annotated

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