UCSF

ZINC03995405

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 26 Yes

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

Find On: PubMed — Wikipedia — Google

CAS Numbers: 53296-10-9 , [53296-10-9]

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) 1.46 0.1 -15.94 6 10 0 152 358.358 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0444196A1; EP0444196B1; EP0490818A1; EP0490818B1; EP0515514A1; EP0515514B1; EP0704215A2; EP0704215A3; EP0708781A1; EP0755254A1; EP0755255A1; EP0774259A1; EP0814810A1; EP0906574A1; EP0935466A1; EP0983768A1; EP0996453A1; EP1044003A1; US5069895; US5140015 IBM Patent Data

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 780 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 83 0.38 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.38 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 6310 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 529 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 107 0.38 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 107 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1380 0.32 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 107 0.38 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 107 0.38 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.28 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% )