UCSF

ZINC03780890

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 28 Yes

Popular Name: N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine N-[(1R)-2,3-Dihydro-1H-inden-1-y…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 96392-15-3 , [96392-15-3]

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) 1.36 -10.61 -17.59 4 9 0 125 383.408 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID US4767747 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 22 0.38 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 412 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1120 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 412 0.32 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 45.8 0.37 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 412 0.32 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 412 0.32 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 45.8 0.37 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1120 0.30 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1120 0.30 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% )