UCSF

ZINC03977757

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 22 Yes

Popular Name: 8-Cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 8-Cyclopentyl-1,3-dipropyl-1H-pu…

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CAS Numbers: 102146-07-6 , [102146-07-6]

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) 3.24 8.99 -7.17 1 6 0 73 304.394 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
UniProt Database Links CPLX1_HUMAN; CPLX1_MOUSE; CPLX1_RAT; CPLX2_BOVIN; CPLX2_HUMAN; CPLX2_MOUSE; CPLX2_RAT; CPLX3_HUMAN; CPLX3_MOUSE; CPLX4_HUMAN; CPLX4_MOUSE; CPXCR_HUMAN; CPXCR_MACFA; CPXCR_MOUSE; CPXM1_HUMAN; CPXM1_MOUSE; DEGP_ECOLI; SYB1_CAEBR; SYB1_CAEEL; TBX22_HUMAN; YC ChEBI
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 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 706 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.40 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 795 0.39 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.46 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.5 0.59 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.155 0.62 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.23 0.61 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 157 0.43 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 129 0.44 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 186 0.43 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.44 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 200 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.5 0.59 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.155 0.62 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.23 0.61 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1100 0.38 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 129 0.44 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1130 0.38 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 140 0.44 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1300 0.37 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5290 0.34 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.47 0.59 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 656 0.39 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 69 0.46 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1000 0.38 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 69 0.46 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% )