UCSF

ZINC13798513

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 18 Yes

Popular Name: 2-amino-7-(4-pyridylmethyl)-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one 2-amino-7-(4-pyridylmethyl)-3,5-…

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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) 0.40 3.26 -15.13 4 6 0 100 241.254 2 ↓
Lo Low (pH 4.5-6) 0.40 2.05 -71.32 5 6 1 102 242.262 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 16.9 0.60 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.54 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 100 0.54 Binding ≤ 10μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 16.9 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism
Purine salvage

Rings

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

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