UCSF

ZINC28647816

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 43 No

Popular Name: (2S,3S,4R,5R)-5-[6-[4-[2-(4-tert-butylanilino)-2-oxo-ethoxy]anilino]purin-9-yl]-N-ethyl-3,4-dihydrox (2S,3S,4R,5R)-5-[6-[4-[2-(4-tert…

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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) 4.34 8.26 -27.07 5 13 0 173 589.653 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 19 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.6 0.25 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40.2 0.24 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.6 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40.2 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 16.4 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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