UCSF

ZINC05391161

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 31st, 2006 14 Yes

Popular Name: DNC008836 DNC008836

Find On: PubMed — Wikipedia — Google

CAS Number: 711-64-8

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) -0.06 1.88 -13.07 3 6 0 90 193.21 3 ↓
Lo Low (pH 4.5-6) -0.06 2.14 -35.68 4 6 1 91 194.218 3 ↓
Lo Low (pH 4.5-6) -0.06 -2.23 -34.74 4 6 1 91 194.218 3 ↓

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 3900 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3900 0.54 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% )