UCSF

ZINC13781072

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 Yes

Popular Name: (2S,3R)-2-[(2R)-8-(2,4-dichlorophenyl)-2-hydroxy-octyl]-2,3-dihydroxy-butanedioic (2S,3R)-2-[(2R)-8-(2,4-dichlorop…

Find On: PubMed — Wikipedia — Google

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) 2.60 5.78 -130.87 3 7 -2 141 421.273 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0639187A1; US5447954; WO1993022304A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACLY-1-E ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 550 0.32 Binding ≤ 1μM
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 550 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ChREBP activates metabolic gene expression
Fatty Acyl-CoA Biosynthesis

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