UCSF

ZINC12405282

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 21 Yes

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) -0.19 -11.31 -15 5 9 0 140 295.299 3
Lo Low (pH 4.5-6) -0.19 -11.19 -28.63 6 9 1 141 296.307 3
Lo Low (pH 4.5-6) -0.19 -16.75 -28.84 6 9 1 141 296.307 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 186 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 186 0.45 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 21.2 0.51 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 186 0.45 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 21.2 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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