UCSF

ZINC48964504

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 21st, 2010 31 Yes

Popular Name: (2S,3R,4S,5R)-2-[6-(8,9-dihydro-7H-benzo[7]annulen-5-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)tetr (2S,3R,4S,5R)-2-[6-(8,9-dihydro-…

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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) 2.39 3.79 -14.74 4 9 0 126 423.473 5 ↓

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 404 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1821 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1821 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 404 0.29 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 404 0.29 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1821 0.26 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1821 0.26 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

Rings

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

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