UCSF

ZINC08660421

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 11th, 2007 29 Yes

Popular Name: Sodium 4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)benzenesulfonate Sodium 4-((9-((2R,3R,4S,5R)-3,4-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 143668-15-9 , [143668-15-9]

Other Names:

MFCD03788208

NA

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) -1.35 -3.13 -55.99 4 12 -1 183 422.399 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1994002497A1; WO1995002604A1; WO2000070341A2 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 74 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8900 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.24 Binding ≤ 10μM
Z50593-1-O Gerbillinae (cluster #1 Of 1), Other Other 63 0.35 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 74 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 74 0.34 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 74 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 8900 0.24 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 8900 0.24 Binding ≤ 10μM
Z50593 Z50593 Gerbillinae 63 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 74 0.34 Functional ≤ 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% )