UCSF

ZINC01004419

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 16 Yes

Popular Name: 1,3-dimethyl-7-propargyl-xanthine 1,3-dimethyl-7-propargyl-xanthine

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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) 0.22 6.32 -12.34 0 6 0 62 218.216 1 ↓
Mid Mid (pH 6-8) 0.22 6.81 -48.78 1 6 1 63 219.224 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9460 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 9460 0.44 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 4100 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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