UCSF

ZINC49783831

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 46 No

Popular Name: (2S,3S,4R,5R)-5-[6-[4-[2-[(3,5-ditert-butylbenzoyl)amino]ethyl]anilino]purin-9-yl]-3,4-dihydroxy-N-m (2S,3S,4R,5R)-5-[6-[4-[2-[(3,5-d…

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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) 5.73 10.46 -24.39 5 12 0 164 629.762 10 ↓

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 245 0.20 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 245 0.20 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.25 0.26 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 245 0.20 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.25 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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