UCSF

ZINC13796798

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 No

Popular Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxy-tetrahydrofuran-2-carbothioamide (2S,3S,4R,5R)-5-(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) -0.57 0.01 -16.6 5 9 0 131 336.377 4 ↓
Lo Low (pH 4.5-6) -0.57 0.27 -36.99 6 9 1 133 337.385 4 ↓
Lo Low (pH 4.5-6) -0.57 -4.1 -37.25 6 9 1 133 337.385 4 ↓

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 459 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 130 0.42 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2280 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 137 0.42 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 130 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 137 0.42 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 130 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2280 0.34 Binding ≤ 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.