Submission Details

RAJ-NOV-842d5654
Molecule(s):
O=C1NCC[C@H]1c1cc(Oc2ccccc2)nc(B(O)O)c1

RAJ-NOV-842d5654-1

O=C1NCC[C@H]1c1cc(Oc2ccccc2)nc(B(O)O)c1

N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2

N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3

N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

O=C1NCC[C@H]1c1cc(Cc2ccccc2)nc(B(O)O)c1

RAJ-NOV-842d5654-4

O=C1NCC[C@H]1c1cc(Cc2ccccc2)nc(B(O)O)c1

Design Rationale:

Structure based design starting from crystal structure of fragment x0434

Other Notes:

Representative PDB file of designed compound with protein attached

Inspired By:
Download PDB File
Discussion:

Contributor: Rajeshri G. Karki, Novartis Institutes for BioMedical Research - Fri, 27 Mar 2020 04:03:36 +0000