UCSF

ZINC03995996

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 24 Yes

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

Find On: PubMed — Wikipedia — Google

CAS Numbers: 41552-82-3 , [41552-82-3]

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) 0.92 -0.24 -14.3 4 9 0 126 335.364 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0603348A1; EP0607367A1; EP0609375A1; EP0675896A1; EP0689405A1; EP0719275A1; EP0758897A1; EP1006115A2; EP1006115A3; EP1011656A2; US4772607; US4780464; US5430027; US5432164; US5484774; US5516894; US5561134; US5578582; US5589467; US5652366; US5672588; US56 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 22 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 857 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.36 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 72 0.42 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.36 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.35 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.32 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.43 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7980 0.30 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.32 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.29 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 420 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 12 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 0.53 0.54 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.3 0.56 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.32 0.55 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.3 0.56 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.1 0.52 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 385 0.37 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.1 0.52 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 120 0.40 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 240 0.39 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 19.2 0.45 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 19.2 0.45 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 19.2 0.45 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 19.2 0.45 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 19.2 0.45 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 19.2 0.45 Binding ≤ 1μM
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 0.53 0.54 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.3 0.56 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.3 0.56 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.32 0.55 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1652 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.1 0.52 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.1 0.52 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2200 0.33 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 240 0.39 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 120 0.40 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 19.2 0.45 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 19.2 0.45 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 19.2 0.45 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 19.2 0.45 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 19.2 0.45 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 19.2 0.45 Binding ≤ 10μM
S29A1_HUMAN Q99808 Equilibrative Nucleoside Transporter 1, Human 1100 0.35 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.19 0.57 Functional ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 13.3 0.46 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3200 0.32 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 43 0.43 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 7980 0.30 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 3200 0.32 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 0.6 0.54 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.29 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10 0.47 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
Transport of nucleosides and free purine and pyrimidine bases across the plasma
Vasopressin regulates renal water homeostasis via Aquaporins

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