reactive blue-2   

GtoPdb Ligand ID: 1739

Synonyms: affi gel blue | cibacron blue | procion blue HB
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 18
Hydrogen bond donors 7
Rotatable bonds 9
Topological polar surface area 323.17
Molecular weight 773.01
XLogP 3.33
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OS(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1
Isomeric SMILES OS(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1
InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChI Key JQYMGXZJTCOARG-UHFFFAOYSA-N
References
1. Bogdanov YD, Wildman SS, Clements MP, King BF, Burnstock G. (1998)
Molecular cloning and characterization of rat P2Y4 nucleotide receptor.
Br. J. Pharmacol., 124 (3): 428-30. [PMID:9647463]
2. Brunschweiger A, Müller CE. (2006)
P2 receptors activated by uracil nucleotides--an update.
Curr. Med. Chem., 13 (3): 289-312. [PMID:16475938]
3. Communi D, Robaye B, Boeynaems JM. (1999)
Pharmacological characterization of the human P2Y11 receptor.
Br. J. Pharmacol., 128 (6): 1199-206. [PMID:10578132]
4. Janssens R, Paindavoine P, Parmentier M, Boeynaems JM. (1999)
Human P2Y2 receptor polymorphism: identification and pharmacological characterization of two allelic variants.
Br. J. Pharmacol., 127 (3): 709-16. [PMID:10401562]
5. Marteau F, Le Poul E, Communi D, Communi D, Labouret C, Savi P, Boeynaems JM, Gonzalez NS. (2003)
Pharmacological characterization of the human P2Y13 receptor.
Mol. Pharmacol., 64 (1): 104-12. [PMID:12815166]
6. von Kügelgen I, Hoffmann K. (2016)
Pharmacology and structure of P2Y receptors.
Neuropharmacology, 104: 50-61. [PMID:26519900]