Submission Details
Molecule(s):
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1
NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1
O=C(O)CCC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1
O=C(O)CC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1
O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12
Design Rationale:
Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142