Submission: ANN-UNI-26382800

ANN-UNI-26382800

Molecule(s):

ANN-UNI-26382800-1

CCNc1ccc(-c2cccc(=O)[nH]2)cn1

Check Availability on Manifold View

ANN-UNI-26382800-2

CCNc1ccc(-c2cnco2)cn1

Check Availability on Manifold View

ANN-UNI-26382800-3

N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

3-aminopyridine-like Made Check Availability on Manifold View

ANN-UNI-26382800-4
Duplicate of:
DAR-DIA-23aa0b97-5

N#Cc1cccc(NC(=O)Nc2cccnc2)c1

Duplicate 3-aminopyridine-like Made Check Availability on Manifold View

ANN-UNI-26382800-5

N#Cc1cccc(CC(=O)Nc2cccnc2)c1

3-aminopyridine-like Made Check Availability on Manifold View

ANN-UNI-26382800-6

COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

3-aminopyridine-like Made Check Availability on Manifold View

ANN-UNI-26382800-7

NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

Check Availability on Manifold View

Design Rationale:

The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores.