UCSF

ZINC08660412

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 11th, 2007 28 Yes

Popular Name: LS-15099 LS-15099

Find On: PubMed — Wikipedia — Google

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) 0.40 -12.46 -16.15 6 10 0 151 386.412 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5688774; US5773423; WO1995002604A1; WO1999043663A1 IBM Patent Data

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 14 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 172 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 116 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 14 0.39 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 172 0.34 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 116 0.35 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 14 0.39 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 172 0.34 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 116 0.35 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% )