UCSF

ZINC13674874

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 Yes

Popular Name: 9-methyl-2-propyl-8-(triazol-2-yl)purin-6-amine 9-methyl-2-propyl-8-(triazol-2-y…

Find On: PubMed — Wikipedia — Google

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) 1.40 6.17 -14.72 2 8 0 100 258.289 3 ↓
Lo Low (pH 4.5-6) 1.40 6.43 -32.77 3 8 1 102 259.297 3 ↓
Lo Low (pH 4.5-6) 1.40 2.34 -28.86 3 8 1 102 259.297 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 266 0.48 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 84 0.52 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.48 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 83.7 0.52 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 18 0.57 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.48 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 83.7 0.52 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 18 0.57 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.