UCSF

ZINC05117007

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 12 Yes

Popular Name: 3,8-diamino-4,7,9-triazabicyclo[4.3.0]nona-2,7,10-trien-5-one 3,8-diamino-4,7,9-triazabicyclo[…

Find On: PubMed — Wikipedia — Google

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) -0.59 -0.16 -34.75 7 6 1 115 166.164 0 ↓
Mid Mid (pH 6-8) -0.59 -5.97 -33.91 7 6 1 114 166.164 0 ↓
Mid Mid (pH 6-8) -0.59 -0.62 -19.19 6 6 0 114 165.156 0 ↓

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 9900 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_HUMAN P00491 Purine Nucleoside Phosphorylase, Human 9900 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism
Purine salvage

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

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