UCSF

ZINC13983227

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 18 No

Popular Name: 2-[3-[(2-amino-6-methyl-3-pyridyl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 2-[3-[(2-amino-6-methyl-3-pyridy…

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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) -2.61 3.64 -35.63 3 4 1 63 264.374 4 ↓

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 33 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TKT_HUMAN P29401 Transketolase, Human 18 0.60 Binding ≤ 1μM
TKT_HUMAN P29401 Transketolase, Human 18 0.60 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% )

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