UCSF

ZINC01656421

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 14 Yes

Popular Name: Potassium 1,2-dihydroxypropane-1,2,3-tricarboxylate Potassium 1,2-dihydroxypropane-1…

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CAS Numbers: 232281-44-6 , 27750-10-3 , 6205-14-7

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -2.90 0.91 -214.76 2 8 -3 161 205.098 5 ↓
Lo Low (pH 4.5-6) -2.90 -1.06 -128.27 3 8 -2 158 206.106 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 150 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 150 0.68 Binding ≤ 1μM
ACLY_HUMAN P53396 ATP-citrate Synthase, Human 150 0.68 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% )

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