UCSF

ZINC06119254

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2006 25 Yes

Popular Name: 2-(6-cyclohexylaminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 2-(6-cyclohexylaminopurin-9-yl)-…

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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) 1.43 -10.78 -14.87 4 9 0 125 349.391 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 3 0.48 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 2 0.49 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 50 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.85 0.51 Binding ≤ 1μM
AA1R_CHICK P49892 Adenosine A1 Receptor, Chick 2.5 0.48 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2.5 0.48 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 5 0.46 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.4 0.50 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.4 0.50 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.4 0.50 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 27 0.42 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 27 0.42 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 27 0.42 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 27 0.42 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 27 0.42 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 27 0.42 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 1.6 0.49 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2.5 0.48 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.85 0.51 Binding ≤ 10μM
AA1R_CHICK P49892 Adenosine A1 Receptor, Chick 2.5 0.48 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 5 0.46 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.4 0.50 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.4 0.50 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.4 0.50 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 27 0.42 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 27 0.42 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 27 0.42 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 27 0.42 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 27 0.42 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 27 0.42 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.6 0.49 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 50 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

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