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Chemical structure of Human PD-L1 inhibitor I

GC69243

Human PD-L1 inhibitor I

Also known as (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

Human PD-L1 inhibitor I is a peptide ligand for hPD-1 with a KD value of 3·39 μM· It may interfere with the binding between hPD-L1 and hPD-1

ChemicalCAS2135542-86-6MW2350.58FormulaC110H152N26O32
CAS number
2135542-86-6
Molecular weight
2350.58
Formula
C110H152N26O32
InChIKey
LNCFHYCUYCFVFP-GNCJSEQZSA-N
Catalogue number
GC69243
Brand
GLPBIO
Computed properties PubChem CID 155511602 · XLogP -9.4 · TPSA 977 Ų · H-bond donors 35
XLogP
-9.4
TPSA
977 Ų
H-bond donors
35
H-bond acceptors
36
Rotatable bonds
76
Heavy atoms
168

SMILES C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)N

Computed descriptors from PubChem (CID 155511602), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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