UCSF

ZINC40892228

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 26 Yes

Popular Name: N-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]propanamide N-[2-(3,5-dimethylpyrazol-1-yl)-…

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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) 1.92 10.56 -19.79 1 8 0 85 358.446 6 ↓

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 64 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 64 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5.9 0.44 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 64 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5.9 0.44 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

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