UCSF

ZINC13781073

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Substance Information

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

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

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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) 2.60 6.16 -125.57 3 7 -2 141 421.273 12 ↓

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 620 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 620 0.32 Binding ≤ 1μM
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 620 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% )