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