Ligand id: 5436

Name: BQCA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 66.4
Molecular weight 279.09
XLogP 6.36
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Abdul-Ridha A, Lane JR, Mistry SN, López L, Sexton PM, Scammells PJ, Christopoulos A, Canals M. (2014)
Mechanistic insights into allosteric structure-function relationships at the M1 muscarinic acetylcholine receptor.
J. Biol. Chem., 289 (48): 33701-11. [PMID:25326383]
2. Abdul-Ridha A, López L, Keov P, Thal DM, Mistry SN, Sexton PM, Lane JR, Canals M, Christopoulos A. (2014)
Molecular determinants of allosteric modulation at the M1 muscarinic acetylcholine receptor.
J. Biol. Chem., 289 (9): 6067-79. [PMID:24443568]
3. Canals M, Lane JR, Wen A, Scammells PJ, Sexton PM, Christopoulos A. (2012)
A Monod-Wyman-Changeux mechanism can explain G protein-coupled receptor (GPCR) allosteric modulation.
J. Biol. Chem., 287 (1): 650-9. [PMID:22086918]
4. Ma L, Seager MA, Seager M, Wittmann M, Jacobson M, Bickel D, Burno M, Jones K, Graufelds VK, Xu G et al.. (2009)
Selective activation of the M1 muscarinic acetylcholine receptor achieved by allosteric potentiation.
Proc. Natl. Acad. Sci. U.S.A., 106 (37): 15950-5. [PMID:19717450]