UCSF

ZINC13826999

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 26 Yes

Popular Name: (E)-1,3-Dipropyl-8-(2-(3-fluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione; (E)-8-(3-Fluorostyryl)-1,3-dipropylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-; LS-126978 (E)-1,3-Dipropyl-8-(2-(3-fluorop…

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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) 4.38 10.9 -10.82 1 6 0 73 356.401 6 ↓
Mid Mid (pH 6-8) 4.38 11.31 -45.06 2 6 1 74 357.409 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 78 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 153 0.37 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 153 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 78 0.38 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 153 0.37 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 153 0.37 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 78 0.38 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 153 0.37 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 153 0.37 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

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

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