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zolucatetide   Click here for help

GtoPdb Ligand ID: 14191

Compound class: Peptide
Comment: In >10% of solid tumours aberrant Wnt/β-catenin signaling is a recognised driver of resistance to immunotherapy and is associated with poor prognosis. Zolucatetide (FOG-001; Parabilis Medicines) is a cyclic peptide inhibitor of the interaction between β-catenin and the T cell (transcription) factor TCF4 [1]. This action disrupts Wnt signaling, and is proposed for anti-tumour potential. The peptide is highly modified to optimise target engagement and pharmacokinetics.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C[C@@H](C(=O)N)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H]2C(=O)N[C@]3(CCN(C3)C(=O)OCCC/C=C/CCC[C@]4(CCC/C=C\C[C@]5(CCCN5C(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC6=CC=CC(=C6)C(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N2)C(=O)N[C@@H](CC8=CSC=C8)C(=O)N[C@@H](CC9=CSC%10=C9C=CC=C%10)C(=O)N1
Isomeric SMILES C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@]3(CCN(C3)C(=O)OCCC/C=C/CCC[C@]4(CCC/C=C\C[C@]5(CCCN5C(=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC(C)(C)C)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1)(C)C)CC6=CC(=CC=C6)C(=O)O)CC(=O)O)NC2=O)CC7=CSC=C7)CC8=CSC9=CC=CC=C98)C(=O)N[C@@H](C)C(=O)N)CC%10=CC=CC=C%10
InChI InChI=1S/C102H134N18O25S2/c1-59(81(103)127)105-83(129)69-35-36-78(122)104-43-24-20-33-68-89(135)118-101(95(142)113-71(51-64-37-47-146-56-64)85(131)111-73(86(132)108-69)52-66-57-147-77-34-19-18-32-67(66)77)42-45-119(58-101)97(144)145-46-25-14-10-9-11-21-38-100(39-22-12-13-23-40-102(41-27-44-120(102)61(3)121)96(143)115-75(54-80(125)126)88(134)112-76(91(137)117-100)55-98(4,5)6)94(141)114-74(53-79(123)124)87(133)110-72(50-63-30-26-31-65(48-63)92(138)139)90(136)116-99(7,8)93(140)106-60(2)82(128)109-70(84(130)107-68)49-62-28-16-15-17-29-62/h9-10,13,15-19,23,26,28-32,34,37,47-48,56-57,59-60,68-76H,11-12,14,20-22,24-25,27,33,35-36,38-46,49-55,58H2,1-8H3,(H2,103,127)(H,104,122)(H,105,129)(H,106,140)(H,107,130)(H,108,132)(H,109,128)(H,110,133)(H,111,131)(H,112,134)(H,113,142)(H,114,141)(H,115,143)(H,116,136)(H,117,137)(H,118,135)(H,123,124)(H,125,126)(H,138,139)/b10-9+,23-13-/t59-,60-,68-,69-,70-,71-,72-,73-,74-,75-,76-,100-,101-,102-/m0/s1
InChI Key QZAJMBQKMDKREN-XAAYEZHBSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Peptide Sequence Click here for help
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel