Submission Details
Molecule(s):
TAM-UNI-d1c3dd9f-1
Duplicate of:
DAR-DIA-fb20be43-16
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1
Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1
TAM-UNI-d1c3dd9f-3
Duplicate of:
NIR-THE-c331be7a-5
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1
CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1
CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1
CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1
O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1
CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1
TAM-UNI-d1c3dd9f-9
Duplicate of:
DUN-NEW-f8ce3686-2
NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1
CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1
CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12
O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1
CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1
O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1
O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21
CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1
CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1
CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1
CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12
CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12
CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1
CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1
CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12
CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12
Design Rationale:
Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847