UCSF

ZINC13674235

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

Popular Name: (4S,5R,6R)-6-[4-[(4-fluorophenyl)amino]-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxaspiro[2.4]heptan (4S,5R,6R)-6-[4-[(4-fluorophenyl…

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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) 3.59 9.3 -8.35 3 7 0 92 432.455 4 ↓

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 0.3 0.42 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 0.3 0.42 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.