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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[4-chloro-2-[(S)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)anilino 1-[4-[4-chloro-2-[(S)-2,3-dihydr…

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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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 7 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 7 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 230 0.23 Functional ≤ 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) 3.51 12.15 -53.9 1 9 -1 119 572.078 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[4-chloro-2-[(R)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)anilino 1-[4-[4-chloro-2-[(R)-2,3-dihydr…

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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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 230 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 7 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 7 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 230 0.23 Functional ≤ 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) 3.51 13.13 -52.96 1 9 -1 119 572.078 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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 10 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 10 0.27 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 10 0.27 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) 4.50 13.92 -14.59 1 9 0 106 601.14 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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 10 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 10 0.27 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 10 0.27 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) 4.50 13.54 -14.85 1 9 0 106 601.14 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-[4-chloro-2-[(S)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)an (3S)-1-[4-[4-chloro-2-[(S)-2,3-d…

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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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 170 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 170 0.24 Functional ≤ 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) 3.51 12.12 -56.07 1 9 -1 119 572.078 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-[4-chloro-2-[(R)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)an (3S)-1-[4-[4-chloro-2-[(R)-2,3-d…

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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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 170 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 170 0.24 Functional ≤ 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) 3.51 13.1 -54.52 1 9 -1 119 572.078 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-[4-chloro-2-[(S)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)an (3R)-1-[4-[4-chloro-2-[(S)-2,3-d…

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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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 170 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 170 0.24 Functional ≤ 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) 3.51 12.07 -55.47 1 9 -1 119 572.078 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-[4-chloro-2-[(R)-2,3-dihydro-1,4-benzodioxin-5-yl(hydroxy)methyl]-N-(2,2-dimethylpropyl)an (3R)-1-[4-[4-chloro-2-[(R)-2,3-d…

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 7 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 170 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 6.8 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 170 0.24 Functional ≤ 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) 3.51 13.05 -54.33 1 9 -1 119 572.078 9 ↓

Parameters Provided:

ring.id = 465863
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 = 465863 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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