UCSF

ZINC28458722

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 30 No

Popular Name: (2S,3S,4R,5S)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydro (2S,3S,4R,5S)-5-[2-chloro-6-[(3-…

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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) 2.72 3.37 -15 4 10 0 134 544.737 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 823 0.28 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 470 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 890 0.28 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 820 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 222 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 401 0.30 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 470 0.30 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 0.33 0.44 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.22 0.45 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 820 0.28 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1240 0.28 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 890 0.28 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 470 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 401 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.22 0.45 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 0.33 0.44 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.2 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% )