UCSF

ZINC29128438

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 26 No

Popular Name: [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-methyl-phosphoryl [2-[3-[(4-amino-2-methyl-pyrimid…

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) -4.59 5.21 -128.9 2 10 -1 154 421.332 8 ↓
Lo Low (pH 4.5-6) -4.59 4.44 -110.59 4 10 1 153 423.348 8 ↓
Lo Low (pH 4.5-6) -4.59 4.02 -60.27 3 10 0 152 422.34 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TKT-1-E Transketolase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TKT_HUMAN P29401 Transketolase, Human 170 0.36 Binding ≤ 1μM
TKT_HUMAN P29401 Transketolase, Human 170 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Insulin effects increased synthesis of Xylulose-5-Phosphate
Pentose phosphate pathway (hexose monophosphate shunt)

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