UCSF

ZINC13798439

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 19 Yes

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

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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) 2.35 5.54 -13.84 4 5 0 88 274.711 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 4 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 150 0.50 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 150 0.50 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 150 0.50 Binding ≤ 10μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 150 0.50 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.