UCSF

ZINC03995998

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 25 No

Popular Name: 2-Chloro-N-cyclopentyladenosine 2-Chloro-N-cyclopentyladenosine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 37739-05-2 , [37739-05-2]

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) 1.92 -0.44 -13.95 4 9 0 126 369.809 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0689405A1; EP0755255A1; EP0880353A1; US5206222; US5424297; US5443836; US5573772; US5679650; US5773306; US5773423; US5773424; US5942497; US5998423; WO1994021195A1; WO1995001356A1; WO1995002604A1; WO1996018398A1; WO1997044665A1; WO1998050047A1; WO19990202 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 6 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 796 0.34 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.35 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.41 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 0.3 0.53 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.8 0.51 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.34 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.6 0.52 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 605 0.35 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 17 0.44 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 650 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 100 0.39 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 237 0.37 Binding ≤ 1μM
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 0.3 0.53 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.8 0.51 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.34 0.53 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.6 0.52 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 605 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 17 0.44 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 650 0.35 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 237 0.37 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 100 0.39 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 30 0.42 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 730 0.34 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 42 0.41 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 730 0.34 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% )