Ligand id: 2643

Name: BMS614

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 79.29
Molecular weight 448.18
XLogP 8.42
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Bourguet W, Vivat V, Wurtz JM, Chambon P, Gronemeyer H, Moras D. (2000)
Crystal structure of a heterodimeric complex of RAR and RXR ligand-binding domains.
Mol. Cell, 5 (2): 289-98. [PMID:10882070]
2. Germain P, Iyer J, Zechel C, Gronemeyer H. (2002)
Co-regulator recruitment and the mechanism of retinoic acid receptor synergy.
Nature, 415 (6868): 187-92. [PMID:11805839]
3. GĂ©hin M, Vivat V, Wurtz JM, Losson R, Chambon P, Moras D, Gronemeyer H. (1999)
Structural basis for engineering of retinoic acid receptor isotype-selective agonists and antagonists.
Chem. Biol., 6 (8): 519-29. [PMID:10421757]