UCSF

ZINC12405693

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 19 Yes

Popular Name: 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione 1,3-Dibutyl-1H-purine-2,6(3H,7H)…

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CAS Numbers: 2850-36-4 , [2850-36-4]

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) 2.87 8.23 -10.66 1 6 0 73 264.329 6 ↓
Mid Mid (pH 6-8) 2.87 8.72 -50.01 2 6 1 74 265.337 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 500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 500 0.46 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 500 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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