UCSF

ZINC36338738

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 39 No

Popular Name: (2R,3S,4R,5R)-2-[[(4-chlorophenyl)-diphenyl-methoxy]methyl]-5-(6-hydroxypurin-9-yl)tetrahydrofuran-3 (2R,3S,4R,5R)-2-[[(4-chloropheny…

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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) 4.32 8.91 -23.8 3 9 0 123 544.995 7 ↓
Hi High (pH 8-9.5) 4.77 6.84 -58.75 2 9 -1 126 543.987 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 4500 0.19 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.