UCSF

ZINC12374151

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 10th, 2008 17 No

Popular Name: (Chloro-3 propyl)-7 theophylline [French]; 1H-Purine-2,6-dione, 3,7-dihydro-7-(3-chloropropyl)-1,3-dimethyl-; 3,7-Dihydro-7-(3-chloropropyl)-1,3-dimethyl-1H-purine-2,6-dione; 7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-(3-Chloroprop (Chloro-3 propyl)-7 theophylline…

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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) 0.94 7.21 -13.11 0 6 0 62 256.693 3 ↓
Mid Mid (pH 6-8) 0.94 7.69 -51.24 1 6 1 63 257.701 3 ↓

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 5620 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 5620 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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