Submission Details

Molecule(s):
Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O

ROD-LAS-d5538ff9-1

Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O

CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

ROD-LAS-d5538ff9-2

CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1

O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3

O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4

O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2

ROD-LAS-d5538ff9-5

Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2

CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6

CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

Cc1csc(C(=O)N/N=C/c2cccnc2)c1N

ROD-LAS-d5538ff9-7

Cc1csc(C(=O)N/N=C/c2cccnc2)c1N

CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-LAS-d5538ff9-8

CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

ROD-LAS-d5538ff9-9

O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

3-aminopyridine-like Made Check Availability on Manifold View

Design Rationale:

We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking.

Discussion: