Submission Details
Molecule(s):
CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1
CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1
CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1
CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2cc(Cl)cc3cc(C)[nH]c23)C1
CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](N(CCc2ccccc2)C(C)=O)C1
BEN-DND-362d364a-6
Duplicate of:
PET-SGC-90aed325-1
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O
CC(=O)NCCc1cnc2c(CCNS(C)(=O)=O)cc(Cl)cn12
BEN-DND-362d364a-8
Duplicate of:
ROB-UNI-b2e39629-4
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12
CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12
CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1
O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1
CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1
Design Rationale:
By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation
Other Notes:
Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance