UCSF

ZINC40972367

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 34 No

Popular Name: [(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydropyran-2-yl]methyl [(2R,3S,5S)-5-(6-aminopurin-9-yl…

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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) -3.36 -5.12 -94.7 11 16 1 269 501.55 11 ↓
Hi High (pH 8-9.5) -3.36 -5.47 -64.93 10 16 0 268 500.542 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 600 0.26 Functional ≤ 10μM

Rings

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

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