UCSF

ZINC13796811

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 No

Popular Name: (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5R)-2-(chloromethyl)-5…

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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) 3.22 5.42 -13.59 3 8 0 105 501.712 5 ↓

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 270 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 457 0.33 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 188 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 270 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 457 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 188 0.35 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 270 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 457 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 188 0.35 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.