UCSF

ZINC03814316

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 19 Yes

Popular Name: (2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(aminomethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5R)-2-(6-Amino-9H-puri…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 14365-44-7 , 81090-75-7 , [14365-44-7] , [81090-75-7]

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) -1.42 -3.45 -56.46 7 9 1 147 267.269 2 ↓
Hi High (pH 8-9.5) -1.42 -3.89 -12.6 6 9 0 145 266.261 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0037310A1; EP0427799A1; EP0427799B1; EP0496617B1; EP0682519A1; EP0684953A1; EP0708781A1; EP0715523A1; EP0755255A1; EP0832091A1; EP0832092A1; EP0836613A1; EP0873340A1; EP0975633A1; EP0979230A1; EP0989986A1; EP0991412A1; US4374128; US5506347; US5646128; U IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 604 0.46 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 425 0.47 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.58 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6330 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 407 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 425 0.47 Binding ≤ 1μM
ADK_RAT Q64640 Adenosine Kinase, Rat 15 0.58 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 170 0.50 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 407 0.47 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 425 0.47 Binding ≤ 10μM
ADK_RAT Q64640 Adenosine Kinase, Rat 15 0.58 Binding ≤ 10μM
ADK_HUMAN P55263 Adenosine Kinase, Human 170 0.50 Binding ≤ 10μM
ADK_HUMAN P55263 Adenosine Kinase, Human 6330 0.38 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
Purine salvage

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

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