Dataset of Isoxazole Amides as SMYD3 Inhibitors

DOI

This repository contains structural data from the paper:

"Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors"

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Ian D. Wall, Alan P. Graves, Darren Green, Peter V. Coveney

Description of the attached files: X-ray structure for the protein SMYD3, and structures for a set of Isoxazole Amides as SMYD3 inhibitors.

Identifier
DOI https://doi.org/10.23728/b2share.8e650caf35cb437dbf9007afc84c5257
Source https://b2share.eudat.eu/records/8e650caf35cb437dbf9007afc84c5257
Metadata Access https://b2share.eudat.eu/api/oai2d?verb=GetRecord&metadataPrefix=eudatcore&identifier=oai:b2share.eudat.eu:b2rec/8e650caf35cb437dbf9007afc84c5257
Provenance
Publisher EUDAT B2SHARE
Publication Year 2022
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact shunzhou.wan(at)ucl.ac.uk
Representation
Resource Type Dataset
Format pdb; tar
Size 378.5 kB; 2 files
Discipline 3.1.10 → Biology → Computational biology; 3.2.25 → Chemistry → Medicinal chemistry