UCSF

ZINC13677750

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 No

Popular Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-(norbornan-7-ylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0 (1S,2R,3S,4R,5S)-4-[2-chloro-6-(…

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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) 1.56 4.21 -15.07 4 9 0 125 432.912 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 190 0.31 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 15 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 190 0.31 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14.6 0.37 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 9.6 0.37 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 190 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14.6 0.37 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 9.6 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

Rings

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

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