BMS-202

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

Classification
Compound class Synthetic organic
IUPAC Name
N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamide
Synonyms
compound 1c [PMID: 28613862] | PD1-PDL1 inhibitor 2
Database Links
GtoPdb PubChem SID 340590237
PubChem CID 117951478
RCSB PDB Ligand 6GX
Search Google for chemical match using the InChIKey JEDPSOYOYVELLZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JEDPSOYOYVELLZ
Search UniChem for chemical match using the InChIKey JEDPSOYOYVELLZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JEDPSOYOYVELLZ
Comments
BMS-202 is a small molecule that disrupts the PD-1/PD-L1 immune checkpoint interaction. It is the most potent of the (2-methyl-3-biphenylyl)methanol derivatives described in [2]. NMR analysis suggests that BMS-202 promotes the formation of dimeric PD-L1 in solution. The X-ray crystal structure of the complex is deposited in the PDB, with accession 5J89 [3].