UCSF

ZINC26576916

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 28 Yes

Popular Name: (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrofuran (2R,3S,4R,5S)-2-(hydroxymethyl)-…

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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) 1.65 2.41 -17.88 4 9 0 126 385.424 6 ↓

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 4 0.42 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 53 0.36 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 96 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.30 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.30 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 900 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.6 0.46 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.6 0.46 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 130 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 120 0.35 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 750 0.31 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 120 0.35 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 950 0.30 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 53 0.36 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 0.6 0.46 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.6 0.46 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.6 0.46 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 130 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 120 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 750 0.31 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 120 0.35 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1700 0.29 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 53 0.36 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.6 0.46 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 980 0.30 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 980 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

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