Submission Details
Molecule(s):
DRA-CSI-13f611db-1
Duplicate of:
DRA-CSI-3ab97369-13
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1
DRA-CSI-13f611db-2
Duplicate of:
DRA-CSI-3ab97369-14
O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1
DRA-CSI-13f611db-3
Duplicate of:
DRA-CSI-3ab97369-15
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1
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.