UCSF

ZINC15880093

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 2nd, 2008 18 Yes

Popular Name: 8-Cyclopentyl-1,3-dimethylxanthine 8-Cyclopentyl-1,3-dimethylxanthine

Find On: PubMed — Wikipedia — Google

CAS Number: 35873-49-5

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) 1.48 5.57 -7.83 1 6 0 73 248.286 1 ↓

Vendor Notes

Note Type Comments Provided By
therap A1 adenosine agonist MicroSource Spectrum
Therapy Selective A1 adenosine receptor antagonist SMDC MicroSource

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 95 0.55 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.46 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.5 0.72 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.46 0.73 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 95 0.55 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3.9 0.65 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 140 0.53 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 3.9 0.65 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.53 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.47 0.73 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.47 0.73 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.47 0.73 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.47 0.73 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.47 0.73 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.47 0.73 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 95 0.55 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.5 0.72 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.46 0.73 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 140 0.53 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1200 0.46 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1200 0.46 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.53 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1300 0.46 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.47 0.73 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.47 0.73 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.47 0.73 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.47 0.73 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.47 0.73 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.47 0.73 Binding ≤ 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% )

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