UCSF

ZINC04249262

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 25 Yes

Popular Name: dimethyl-phenethyl-BLAHdione dimethyl-phenethyl-BLAHdione

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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) 2.42 11.87 -12.09 0 7 0 65 339.399 3 ↓
Lo Low (pH 4.5-6) 2.42 11.83 -49.16 1 7 1 66 340.407 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 320 0.36 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 320 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2890 0.31 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 320 0.36 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 10000 0.28 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% )