HSL119   Click here for help

GtoPdb Ligand ID: 13138

Synonyms: HSL-119
Compound class: Synthetic organic
Comment: HSL119 acts as an inhibitor of hormonally up-regulated Neu-associated kinase (HUNK) [1]. It has been used to confirm HUNK as a therapeutic target for the treament of HER2-positive breast cancer. HSL119 is structurally related to ponatinib, and this relationship is observed in its inhibitory profile against other kinases (including ABL1, BRAF, FLT3, and RET) that are inhibited by ponatinib.
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 CN1CCN(CC1)CC2=CC=C(C=C2C(F)(F)F)NC(=O)C3=CC(=CC=C3)C#CC4=CN=C(C5=NC=CC=C45)N
Isomeric SMILES CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C#CC4=CN=C(C5=C4C=CC=N5)N)C(F)(F)F
InChI InChI=1S/C30H27F3N6O/c1-38-12-14-39(15-13-38)19-23-9-10-24(17-26(23)30(31,32)33)37-29(40)21-5-2-4-20(16-21)7-8-22-18-36-28(34)27-25(22)6-3-11-35-27/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,34,36)(H,37,40)
InChI Key WBNIVQNHQROLSV-UHFFFAOYSA-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/)

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