Submission Details

DRA-CSI-57d71107
Molecule(s):
Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-57d71107-1
Duplicate of:
DRA-CSI-3ab97369-17

Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
Duplicate of:
DRA-CSI-3ab97369-16

O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

Design Rationale:

Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145.

Inspired By:
Discussion:

Contributor: Dr. ARINDAM TALUKDAR, CSIR-Indian Institute of Chemical Biology - Fri, 10 Apr 2020 13:17:40 +0000