Ligand id: 9607

Name: BMS-202

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 72.48
Molecular weight 419.22
XLogP 6.78
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Banister SD, Stuart J, Kevin RC, Edington A, Longworth M, Wilkinson SM, Beinat C, Buchanan AS, Hibbs DE, Glass M et al.. (2015)
Effects of bioisosteric fluorine in synthetic cannabinoid designer drugs JWH-018, AM-2201, UR-144, XLR-11, PB-22, 5F-PB-22, APICA, and STS-135.
ACS Chem Neurosci, 6 (8): 1445-58. [PMID:25921407]
2. Guzik K, Zak KM, Grudnik P, Magiera K, Musielak B, Törner R, Skalniak L, Dömling A, Dubin G, Holak TA. (2017)
Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60 (13): 5857-5867. [PMID:28613862]
3. Zak KM, Grudnik P, Guzik K, Zieba BJ, Musielak B, Dömling A, Dubin G, Holak TA. (2016)
Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7 (21): 30323-35. [PMID:27083005]