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-(6-phenylhexyl)-2,8-dioxabic (1S,3S,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 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 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) 3.44 15.75 -245.61 2 12 -3 206 605.657 18 ↓
Lo Low (pH 4.5-6) 3.44 13.79 -141.66 3 12 -2 203 606.665 18 ↓
Lo Low (pH 4.5-6) 3.44 13.6 -120.75 3 12 -2 203 606.665 18 ↓

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-(6-phenylhexyl)-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 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 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) 3.44 14.76 -243.85 2 12 -3 206 605.657 18 ↓
Lo Low (pH 4.5-6) 3.44 12.85 -138.32 3 12 -2 203 606.665 18 ↓
Lo Low (pH 4.5-6) 3.44 13.41 -119.29 3 12 -2 203 606.665 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4, (1S,3S,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 362 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 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) 1.70 11.86 -244.55 2 12 -3 206 521.495 14 ↓
Lo Low (pH 4.5-6) 1.70 9.89 -141.53 3 12 -2 203 522.503 14 ↓
Lo Low (pH 4.5-6) 1.70 9.71 -120.52 3 12 -2 203 522.503 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4, (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 362 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 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) 1.70 10.86 -242.71 2 12 -3 206 521.495 14 ↓
Lo Low (pH 4.5-6) 1.70 8.95 -137.9 3 12 -2 203 522.503 14 ↓
Lo Low (pH 4.5-6) 1.70 9.51 -119.01 3 12 -2 203 522.503 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(5S)-5-methyl-6-phenyl-hexyl]-2,8-dioxabicyclo[3. (1S,3S,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 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 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) 1.69 12.16 -244.74 2 12 -3 206 535.522 14 ↓
Lo Low (pH 4.5-6) 1.69 10.19 -141.37 3 12 -2 203 536.53 14 ↓
Lo Low (pH 4.5-6) 1.69 10.02 -120.36 3 12 -2 203 536.53 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(5S)-5-methyl-6-phenyl-hexyl]-2,8-dioxabicyclo[3. (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 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 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) 1.69 11.16 -242.71 2 12 -3 206 535.522 14 ↓
Lo Low (pH 4.5-6) 1.69 9.26 -137.78 3 12 -2 203 536.53 14 ↓
Lo Low (pH 4.5-6) 1.69 9.81 -118.82 3 12 -2 203 536.53 14 ↓

Parameters Provided:

ring.id = 55440
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 = 55440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55440&filter.purchasability=annotated

Embed Link to Results