UCSF

ZINC13674231

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: (4S,5R,6R)-6-(4-amino-5-iodo-pyrrolo[3,2-e]pyrimidin-7-yl)-7-oxaspiro[2.4]heptane-4,5-diol (4S,5R,6R)-6-(4-amino-5-iodo-pyr…

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) 0.20 1.55 -6.43 4 7 0 106 388.165 1 ↓
Lo Low (pH 4.5-6) 0.20 1.95 -31.55 5 7 1 108 389.173 1 ↓
Lo Low (pH 4.5-6) 0.20 -2.37 -31.72 5 7 1 108 389.173 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 600 0.44 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 600 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

Rings

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

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