UCSF

ZINC22058213

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 27 Yes

Popular Name: 1,3-DIPROPYL-8-P-SULFOPHENYLXANTHINE 1,3-DIPROPYL-8-P-SULFOPHENYLXANT…

Find On: PubMed — Wikipedia — Google

CAS Number: 89073-57-4

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) 0.86 5.66 -43.56 1 9 -1 130 391.429 6 ↓

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 3 0.44 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 210 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.34 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 183 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 183 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.32 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 3.4 0.44 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 120 0.36 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 710 0.32 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 710 0.32 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 250 0.34 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 183 0.35 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 3.4 0.44 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 120 0.36 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1900 0.30 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1400 0.30 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 710 0.32 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1900 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 183 0.35 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 710 0.32 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 250 0.34 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% )

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