Submission Details

PET-UNK-b75fdf9f
Molecule(s):
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1

O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

PET-UNK-b75fdf9f-2

O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

3-aminopyridine-like Check Availability on Manifold View
Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C

PET-UNK-b75fdf9f-3

Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C

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

Variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series.

Other Notes:

This submission consists of three designs. (1) Replace dimethylamino group with chloro (Me2N doesn't look optimal and Cl may prove 'stickier'). (2) Add bromo substituent with a view to forming a halogen bond with the backbone carbonyl oxygen of H164 (I've also deleted the dimethylamino group in order to improve the chances of halogen bond formation). (3) Replace fused ring of benzotriazole with two methyl groups. The PDB file associated with this submission includes the protein and ligand from X10876 and the three designed ligands. The structural models for the ligands were built by editing the the crystallographic ligand in X10876.

Inspired By:
Download PDB File
Discussion:

Contributor: Peter Kenny - Sat, 29 Aug 2020 01:41:24 +0000