UCSF

ZINC13674876

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 16 Yes

Popular Name: 1-methyl-2-(triazol-2-yl)imidazo[4,5-c]pyridin-4-amine 1-methyl-2-(triazol-2-yl)imidazo…

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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) -0.06 3.99 -15.86 2 7 0 87 215.22 1 ↓
Mid Mid (pH 6-8) -0.06 4.84 -86.08 4 7 2 90 217.236 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 1056 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.64 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 518 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1056.3 0.52 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.6 0.64 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 518 0.55 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.