Submission Details
Molecule(s):
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1
NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1
NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1
Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1
NCc1cccc(N2CN(C(=O)CCl)Cc3ccccc32)c1
MIH-UNI-e573136b-9
Duplicate of:
NIR-THE-c331be7a-4
NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21
O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1
O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1
MIH-UNI-e573136b-12
Duplicate of:
NIR-THE-c331be7a-5
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1
Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cnc2[nH]cccc1-2
CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2
Design Rationale:
Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets.