BMS-202   Click here for help

GtoPdb Ligand ID: 9607

Synonyms: compound 1c [PMID: 28613862] | PD1-PDL1 inhibitor 2
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 72.48
Molecular weight 419.22
XLogP 5.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1nc(OCc2cccc(c2C)c2ccccc2)ccc1CNCCNC(=O)C
Isomeric SMILES COc1nc(OCc2cccc(c2C)c2ccccc2)ccc1CNCCNC(=O)C
InChI InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
InChI Key JEDPSOYOYVELLZ-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel