Submission Details

DAR-DIA-0f7b7cd9
Molecule(s):
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-1

O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2

O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-3

O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1

O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4

O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5

O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-6

O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7

O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-8

O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

3-aminopyridine-like Check Availability on Manifold View
O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9

O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

3-aminopyridine-like Check Availability on Manifold View
O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

DAR-DIA-0f7b7cd9-10

O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs.acs.org/doi/10.1021/acsptsci.0c00130) and analogues containing common features of current lead series.

Other Notes:

Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models.

Inspired By:
Download PDB File
Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 26 Jan 2021 10:53:24 +0000