UCSF

ZINC38281456

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2010 33 Yes

Popular Name: 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxaze 2-[(3R,5S)-7-chloro-5-(2,3-dimet…

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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) 3.21 7.87 -58.25 1 8 -1 108 476.933 8 ↓
Lo Low (pH 4.5-6) 3.21 5.9 -14.79 2 8 0 106 477.941 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0862562A1; US6110909; WO1997010224A1 IBM Patent Data

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 223 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 223 0.28 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 223 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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