UCSF

ZINC01562338

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 Yes

Popular Name: DNC008831 DNC008831

Find On: PubMed — Wikipedia — Google

Other Names:

9-Butyl-9H-adenine

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) 1.74 5.99 -9.92 2 5 0 70 191.238 3 ↓
Lo Low (pH 4.5-6) 1.74 6.25 -32.77 3 5 1 71 192.246 3 ↓
Lo Low (pH 4.5-6) 1.74 1.84 -28.98 3 5 1 71 192.246 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US3996361; US4086347; US4212866 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7800 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7800 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

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