UCSF

ZINC36338740

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 24 No

Popular Name: [(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro [(2R,3aR,4R,6R,6aR)-6-(hydroxyme…

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) -2.54 -3.64 -46.01 3 11 -1 163 363.239 4 ↓
Mid Mid (pH 6-8) -2.54 -2.53 -132.29 2 11 -2 166 362.231 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 236 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 236 0.39 Binding ≤ 1μM
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 236 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine catabolism
Pyrimidine salvage reactions

Rings

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

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