UCSF

ZINC13798451

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Substance Information

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

Popular Name: 2-amino-7-(cyclohexylmethyl)-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one 2-amino-7-(cyclohexylmethyl)-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) 2.20 5.24 -11.15 4 5 0 88 246.314 2 ↓
Mid Mid (pH 6-8) 2.66 3.07 -52.59 3 5 -1 91 245.306 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 6 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 13.2 0.61 Binding ≤ 1μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 47 0.57 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 13.2 0.61 Binding ≤ 10μM
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 2100 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism
Purine salvage

Rings

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