UCSF

ZINC13677748

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]he (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) 1.42 2.99 -15.24 4 9 0 125 406.874 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 18 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3250 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3250 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 8.2 0.40 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.8 0.43 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

Rings

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

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