UCSF

ZINC17105141

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 15th, 2008 20 Yes

Popular Name: 8-(4-chlorophenyl)-1,3-dimethyl-9H-purine-2,6-dione 8-(4-chlorophenyl)-1,3-dimethyl-…

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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) 2.79 6.66 -8.33 1 6 0 73 290.71 1 ↓
Mid Mid (pH 6-8) 2.30 5.44 -36.72 0 6 -1 76 289.702 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 1 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.8 0.64 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.8 0.64 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.8 0.64 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.8 0.64 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% )

No pre-computed analogs available. Try a structural similarity search.