UCSF

ZINC13589620

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 18 Yes

Popular Name: 2-(5-phenyl-1H-1,2,4-triazol-3-yl)phenol 2-(5-phenyl-1H-1,2,4-triazol-3-y…

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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) 3.36 5.66 -9.97 2 4 0 62 237.262 2 ↓
Ref Reference (pH 7) 3.36 5.53 -49.97 1 4 -1 60 236.254 2 ↓
Hi High (pH 8-9.5) 3.36 6.42 -53.4 1 4 -1 65 236.254 2 ↓
Hi High (pH 8-9.5) 3.36 6.53 -51.22 1 4 -1 65 236.254 2 ↓
Mid Mid (pH 6-8) 3.36 5.76 -10.07 2 4 0 62 237.262 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 700 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 700 0.48 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 700 0.48 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% )