UCSF

ZINC05783606

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 21 Yes

Popular Name: Arborinine Arborinine

Find On: PubMed — Wikipedia — Google

CAS Number: 5489-57-6

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) 2.22 7.03 -69.48 0 5 -1 64 284.291 2 ↓
Lo Low (pH 4.5-6) 2.22 6.09 -18.09 1 5 0 61 285.299 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6470 0.35 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3850 0.36 Functional ≤ 10μM
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 9340 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 6470 0.35 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3850 0.36 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 9340 0.34 Functional ≤ 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% )