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PD-L1 inhibitory peptide

CAT: 0804-HY-P10950Size: 1 EachDry Ice: NoHazardous: No
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Description
PD-L1 inhibitory peptide is an inhibitor peptide targeting programmed cell death ligand 1 (PD-L1) . PD-L1 inhibitory peptide binds to PD-L1, relieving immunosuppression and restoring the antitumor activity of T cells. PD-L1 inhibitory peptide is promising for research of cancers[1][2].
CAS Number
1931111-41-9
UNSPSC
12352209
Target
PD-1/PD-L1
Related Pathways
Immunology/Inflammation
Field of Research
Cancer; Inflammation/Immunology
Smiles
OC(CN1C2=CC=CC=C2C(C[C@H]3C(N([C@H](C(N([C@H](C(N[C@H](C(N[C@@H](CSCC(N[C@H](C(N([C@H](C(N[C@H](C(N4[C@](CCC4)([H])C(N[C@H](C(N[C@H](C(N5[C@](C[C@H](C5)O)([H])C(N[C@H](C(N[C@H](C(N3)=O)CCN)=O)CC6=CNC7=CC=CC=C67)=O)=O)CC(C)C)=O)CN)=O)=O)CC(N)=O)=O)C)C)=O)CC8=CC=C(C=C8)O)=O)C(NCC(N[C@H](C(O)=O)CC#C)=O)=O)=O)CC(C)C)=O)CCCC)C)=O)CCCC)C)=O)=C1)=O
Molecular Formula
C96H135N21O23S
Molecular Weight
1983.29
References & Citations
[1]Shindo Y, et al. Anti-PD-L1 peptide improves survival in sepsis[J]. Journal of Surgical Research, 2017, 208: 33-39.|[2]Boohaker RJ, et al. Rational design and development of a peptide inhibitor for the PD-1/PD-L1 interaction. Cancer Lett. 2018 Oct 10;434:11-21.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

PD-L1 inhibitory peptide
CAS Number1931111-41-9
PubChem CID134384166
IUPAC Name(2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pent-4-ynoic acid
Molecular FormulaC96H135N21O23S
Molecular Weight1983.3
XLogP-2.2
Topological Polar Surface Area678
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count29
Heavy Atom Count141
Formal Charge0
Complexity4420
SMILES
CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CN(C5=CC=CC=C54)CC(=O)O)CCN)CC6=CNC7=CC=CC=C76)O)CC(C)C)CN)CC(=O)N)C)C)CC8=CC=C(C=C8)O)C(=O)NCC(=O)N[C@@H](CC#C)C(=O)O)CC(C)C
InChI
InChI=1S/C96H135N21O23S/c1-12-15-26-74-88(131)105-65(37-52(4)5)85(128)111-72(83(126)101-46-79(121)102-64(22-14-3)96(139)140)50-141-51-80(122)103-68(39-55-30-32-58(118)33-31-55)91(134)112(9)54(8)82(125)107-70(43-78(99)120)93(136)116-36-21-29-75(116)89(132)110-71(44-98)87(130)108-67(38-53(6)7)94(137)117-48-59(119)42-77(117)90(133)106-66(40-56-45-100-62-25-19-17-23-60(56)62)86(129)104-63(34-35-97)84(127)109-69(92(135)114(11)76(27-16-13-2)95(138)113(74)10)41-57-47-115(49-81(123)124)73-28-20-18-24-61(57)73/h3,17-20,23-25,28,30-33,45,47,52-54,59,63-72,74-77,100,118-119H,12-13,15-16,21-22,26-27,29,34-44,46,48-51,97-98H2,1-2,4-11H3,(H2,99,120)(H,101,126)(H,102,121)(H,103,122)(H,104,129)(H,105,131)(H,106,133)(H,107,125)(H,108,130)(H,109,127)(H,110,132)(H,111,128)(H,123,124)(H,139,140)/t54-,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-/m0/s1
InChIKey
YZIXAMWYVQPTNK-BFHZYFNMSA-N
Chemical Structure
2D Structure
2D structure of PD-L1 inhibitory peptide
CAS: 1931111-41-9
CID: 134384166
Formula: C96H135N21O23S
MW: 1983.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1983.3
XLogP3-2.2
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count26
Rotatable Bond Count29
Exact Mass1982.97939565
Monoisotopic Mass1981.97604081
Topological Polar Surface Area678 Ų
Heavy Atom Count141
Formal Charge0
Complexity4420
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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