UCSF

ZINC00057927

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 18 Yes

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) 3.12 -0.61 -7.84 1 3 0 46 240.258 1

Vendor Notes

Note Type Comments Provided By
SOLUBILITY .; Soluble in Methanol or Acetone Indofine
APPEARANCE .; White crystalline material Indofine
M.P. 164-165 C Indofine
MP 164-165o C Indofine
SOLUBILITY Soluble in Methanol or acetone Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-3-E Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2640 0.43 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 6070 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 2640 0.43 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 6070 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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