UCSF

ZINC25988464

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 23 Yes

Popular Name: 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,…

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CAS Numbers: , 80206-91-3

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) -0.90 2.21 -44.16 1 9 -1 130 335.321 2 ↓

Vendor Notes

Note Type Comments Provided By
MP >300° Matrix Scientific
Purity >98% Fluorochem
Warnings IRRITANT Matrix Scientific

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 0.47 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5800 0.32 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 5890 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 21.9 0.47 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1000 0.37 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 21.9 0.47 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1000 0.37 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 5000 0.32 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5500 0.32 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 5000 0.32 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1330 0.36 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5890 0.32 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 6300 0.32 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.