UCSF

ZINC66066547

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 40 No

Popular Name: 1-[4-[4-chloro-2-[(R)-(2-chlorophenyl)-hydroxy-methyl]-N-(2,2-dimethylpropyl)anilino]-4-oxo-butanoyl 1-[4-[4-chloro-2-[(R)-(2-chlorop…

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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) 4.99 12.57 -16.02 2 7 0 90 590.592 10 ↓

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 4 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1600 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 3.7 0.30 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 3.7 0.30 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1600 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
PPARA activates gene expression

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.