UCSF

ZINC13674871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 Yes

Popular Name: 2,9-dimethyl-8-(triazol-2-yl)purin-6-amine 2,9-dimethyl-8-(triazol-2-yl)pur…

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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) 0.32 4.78 -15.17 2 8 0 100 230.235 1 ↓
Lo Low (pH 4.5-6) 0.32 5.05 -34.07 3 8 1 102 231.243 1 ↓
Lo Low (pH 4.5-6) 0.32 0.94 -31.07 3 8 1 102 231.243 1 ↓

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 10 0.66 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10.4 0.66 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 70.4 0.59 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10.4 0.66 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 70.4 0.59 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.