UCSF

ZINC13798525

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 20 Yes

Popular Name: (3R)-3-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3-(3-pyridyl)propanenitrile (3R)-3-(4-oxo-3,5-dihydropyrrolo…

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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) -0.29 4.43 -19.77 2 6 0 98 265.276 3 ↓
Mid Mid (pH 6-8) 0.17 2.57 -52.78 1 6 -1 101 264.268 3 ↓
Lo Low (pH 4.5-6) -0.29 4.73 -53.76 3 6 1 99 266.284 3 ↓

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 39 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 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.