Submission: MIH-UNI-6b9ca91a

MIH-UNI-6b9ca91a

Molecule(s):

MIH-UNI-6b9ca91a-1

Cc1ccncc1NC(=O)Cc1ccsc1

3-aminopyridine-like Check Availability on Manifold View

MIH-UNI-6b9ca91a-2

Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

3-aminopyridine-like Check Availability on Manifold View

MIH-UNI-6b9ca91a-3

Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

3-aminopyridine-like Check Availability on Manifold View

MIH-UNI-6b9ca91a-4

N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

Check Availability on Manifold View

MIH-UNI-6b9ca91a-5

N#Cc1cccc(CNc2ccc(O)cc2)c1

Made Check Availability on Manifold View

MIH-UNI-6b9ca91a-6

O=S(=O)(NCCc1ccccc1)c1ccoc1

Made Check Availability on Manifold View

MIH-UNI-6b9ca91a-7

N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

Check Availability on Manifold View

MIH-UNI-6b9ca91a-8

O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

Check Availability on Manifold View

MIH-UNI-6b9ca91a-9

CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

Check Availability on Manifold View

Design Rationale:

Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region.