Submission Details
Molecule(s):
CCc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1
O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1
Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)c(C)c1
Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1
O=C(NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)O)cc1)c1cncnc1
O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1
O=C(NC(C(=O)O)c1cccc2ccccc12)c1cncnc1
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1
O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1
Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1
O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1
COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1
O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1
O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1
COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1
O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1
CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1
Cc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1
O=C(CC1CCC2CNCCC2C1)NC(=O)c1cncnc1
COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1
CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(c1ccccc1)c1ccc2[nH]cnc2c1)c1cncnc1
O=C(NC1(C(=O)O)CCCCc2ccccc21)c1cncnc1
O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1
O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1
CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cncnc1
CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21
O=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)c1cncnc1
O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1
O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1
O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1
Cc1cc(C)cc(C(NC(=O)c2cncnc2)c2cccnc2)c1
O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1
O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1
Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1
CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21
Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1
O=C(NS(=O)(=O)c1cccc(C2CCNCC2)c1)c1cncnc1
O=C1CCCc2cc(Br)c(S(=O)(=O)NC(=O)c3cncnc3)cc2N1
O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1
O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1
Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C
O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1
O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1
O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1
CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
CC1(C)CCc2onc(CNC(=O)c3cncnc3)c2C1
O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCCC2
O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1
O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1
CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1
COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1
O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)cc(C(=O)O)c1C
Cc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1C
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1
O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)c1cncnc1
O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1
O=C(NC1(CO)CCCc2ccccc21)c1cncnc1
Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1
O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1
CC12CC3(C)CC(NC(=O)c4cncnc4)(C1)CC(C(=O)O)(C2)C3
COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1
O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1
O=C(NCc1c(O)ccc2ccccc12)c1cncnc1
O=C(O)c1cc2c(c(S(=O)(=O)NC(=O)c3cncnc3)c1)CCC2
CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1
O=C(Nc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1)c1ccc(Cl)cc1
O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2
O=C(NS(=O)(=O)C1CS(=O)(=O)c2ccccc21)c1cncnc1
CCC(C)C(NC(=O)c1cncnc1)c1cccc(C(=O)O)c1
O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1
O=C(NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1)c1cncnc1
Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1
O=C(NCc1noc2c1CCCCC2)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1
COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1
CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1
O=C(NC(C(=O)O)C1=CCC2CC2C1)c1cncnc1
O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1
COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cncnc1
N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1
O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1
O=C(NC(CCO)c1cccc2ccccc12)c1cncnc1
CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1
CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1
Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C
CC(C)c1ccc2c(c1)C(NC(=O)c1cncnc1)C(=O)N2
COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1
O=C(NS(=O)(=O)c1ccc2c(c1)CS(=O)(=O)C2)c1cncnc1
Design Rationale:
We constructed a virtual library from over 19,000 primary amines in the Enamine building block collection and the NC(=O)c1cncnc1 based on x0995. We docked these molecules with our THINK software (http://treweren.com) into 1093 (5RF7) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 10 of 10.
Other Notes:
SD files of the docked molecules are available.