reactive blue-2   

GtoPdb Ligand ID: 1739

Synonyms: affi gel blue | cibacron blue | procion blue HB
Compound class: Synthetic organic
2D Structure
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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
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y6 receptor Hs Antagonist Antagonist 6.0 pKB - 6
pKB 6.0 (KB 1x10-6 M) [6]
P2Y2 receptor Hs Antagonist Antagonist 6.0 pIC50 - 4
pIC50 6.0 [4]
P2Y13 receptor Hs Antagonist Antagonist 5.7 pIC50 - 5
pIC50 5.7 [5]
P2Y11 receptor Hs Antagonist Antagonist 5.0 pIC50 - 3
pIC50 5.0 [3]
P2Y4 receptor Rn Antagonist Antagonist 4.7 pIC50 - 1
pIC50 4.7 [1]
P2Y6 receptor Hs Antagonist Antagonist 4.5 pIC50 - 2
pIC50 4.5 (IC50 3.1x10-5 M) [2]