UCSF

ZINC36124139

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methyl-2-furyl)pyrimi 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 2.27 12.09 -122.42 3 9 2 95 425.537 6 ↓
Hi High (pH 8-9.5) 2.27 7.41 -16.97 1 9 0 92 423.521 6 ↓
Hi High (pH 8-9.5) 2.09 8.83 -39.33 1 9 0 100 423.521 6 ↓
Mid Mid (pH 6-8) 2.27 9.8 -50.62 2 9 1 94 424.529 6 ↓
Mid Mid (pH 6-8) 2.27 9.71 -49.36 2 9 1 94 424.529 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 262 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 262 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 4 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 262 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 4 0.38 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% )