UCSF

ZINC04217017

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 25 Yes

Popular Name: (2R,3R,4S,5R)-2-(6-(Cyclohexylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5R)-2-(6-(Cyclohexylam…

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CAS Numbers: 36396-99-3 , [36396-99-3]

Other Names:

MFCD00036808

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 0.28 -14.33 4 9 0 126 349.391 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0607367A1; EP0609375A1; EP0675896A1; EP0689405A1; EP0719275A1; EP0755255A1; US5430027; US5432164; US5484774; US5578582; US5589467; US5672588; US5683989; WO1986001539A1; WO1991010907A1; WO1993008206A1; WO1994002497A1; WO1994014832A1; WO1994019349A1; WO19 IBM Patent Data

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 1 0.50 Binding ≤ 10μM
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
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 750 0.34 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
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 25 0.43 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 2 0.49 Functional ≤ 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_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.3 0.50 Binding ≤ 1μM
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
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.4 0.50 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 750 0.34 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 5 0.46 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.4 0.50 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 25 0.43 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_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
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.3 0.50 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
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 750 0.34 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.4 0.50 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 25 0.43 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 1.4 0.50 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% )