UCSF

ZINC66157066

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 34 Yes

Popular Name: N-[4-chloro-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]phenyl]-N-(2,2-dimethylpropyl)-4-oxo-4-piperazin- N-[4-chloro-2-[(S)-(2-chlorophen…

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Download: MOL2 SDF SMILES Flexibase

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) 3.74 10.18 -49.29 3 6 1 77 507.482 8 ↓
Mid Mid (pH 6-8) 3.74 8.88 -9.76 2 6 0 73 506.474 8 ↓

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 2100 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 2100 0.23 Binding ≤ 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.