UCSF

ZINC13798462

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 Yes

Popular Name: 2-amino-7-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one 2-amino-7-[[(1S,3S)-3-(trifluoro…

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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) 2.75 5.81 -12.93 4 5 0 88 314.311 3 ↓
Mid Mid (pH 6-8) 3.21 3.74 -52.62 3 5 -1 91 313.303 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 9 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 14.8 0.50 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 14.8 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.