UCSF

ZINC13516897

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 11 Yes

Popular Name: 7H-pyrrolo[2,3-d]pyrimidine-2,4-diol 7H-pyrrolo[2,3-d]pyrimidine-2,4-…

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CAS Numbers: 39929-79-8 , [39929-79-8]

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) -0.65 -0.47 -12.28 2 5 0 78 151.125 0 ↓
Ref Reference (pH 7) 0.10 -2.17 -41.45 2 5 -1 85 150.117 0 ↓
Mid Mid (pH 6-8) -0.36 -0.17 -12.3 3 5 0 82 151.125 0 ↓
Mid Mid (pH 6-8) 0.10 -3.87 -62.83 2 5 -1 85 150.117 0 ↓
Mid Mid (pH 6-8) -0.19 -2.37 -45.39 1 5 -1 81 150.117 0 ↓

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 6300 0.66 Binding ≤ 10μM
TYPH-2-B Thymidine Phosphorylase (cluster #2 Of 2), Bacterial Bacteria 6500 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 6300 0.66 Binding ≤ 10μM
TYPH_ECOLI P07650 Thymidine Phosphorylase, Ecoli 6500 0.66 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine catabolism
Pyrimidine salvage reactions

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

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