UCSF

ZINC14590170

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 12th, 2008 20 Yes

Popular Name: (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2S,3R,4R,5R)-2-(6-aminopurin-9-…

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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) -1.36 -4.23 -14.04 5 9 0 140 281.272 2 ↓
Lo Low (pH 4.5-6) -1.36 -3.96 -34.15 6 9 1 141 282.28 2 ↓
Lo Low (pH 4.5-6) -1.36 -8.38 -29.84 6 9 1 141 282.28 2 ↓

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 740 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.38 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 740 0.43 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 740 0.43 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1120 0.42 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 740 0.43 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3400 0.38 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3420 0.38 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 1900 0.40 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% )