UCSF

ZINC40845240

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 26 No

Popular Name: (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2S,4S)-norbornan-2-yl]amino]purin-9-yl]tetrahydrofuran-3,4 (2S,3S,4R,5R)-2-(chloromethyl)-5…

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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) 2.29 5.14 -13.07 3 8 0 105 379.848 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 0 0.00 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1340 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.29 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.29 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1290 0.32 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2740 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.51 0.50 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.24 0.52 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.24 0.52 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.51 0.50 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3900 0.29 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1340 0.32 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 3900 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1290 0.32 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2740 0.30 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% )

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