Submission Details
Molecule(s):
CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1
CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1
O=C(NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)c1cncnc1
CS(=O)(=O)c1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1
CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1
CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O
O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1
O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cncnc1
COc1c(F)cc(CC(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1
CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl
CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
CC(NS(=O)(=O)c1ccc(C(=O)NC(=O)c2cncnc2)cc1)C(=O)O
CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1Cl
O=C(NS(=O)(=O)c1[nH]cc2c1CCS2(=O)=O)c1cncnc1
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1
O=C(NC(Cc1ccc2c(c1)OCCCO2)C(=O)O)c1cncnc1
O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1
O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1
CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1
COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1
O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1
O=C(Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)c1cncnc1
O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1
CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cncnc2)c1
O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1
O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1
CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1
O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1
O=C(NS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cncnc1
O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1
O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1
Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2F)no1
CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O
O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1
O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1
O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1
O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1
O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1
O=C(NS(=O)(=O)c1cccc2nsnc12)c1cncnc1
CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1
O=C(Nc1cncc(-c2cnc3[nH]ccc3c2)c1)c1cncnc1
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1
O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1
O=C(NC(CCO)c1ccc(Cl)cc1)c1cncnc1
O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1
O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1
CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12
O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1
O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1
CC1(NC(=O)c2cncnc2)CCOc2ccccc21
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1
COc1ccc(C(CO)NC(=O)c2cncnc2)cc1
O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1
Cc1ncsc1CCCNC(=O)c1cncnc1
CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1
O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1
O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1
COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cncnc1
Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)no1
O=C(CCCl)Nc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1
CC(NC(=O)c1cncnc1)c1cnc2n1CCCC2
O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1
O=C(NC(CCO)c1cccc(F)c1)c1cncnc1
COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1
CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1
COC(=O)C(NC(=O)c1cncnc1)c1ccc(O)c(Br)c1
CC(=O)Nc1cccc(C(C)NC(=O)c2cncnc2)c1
CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
O=C(NCc1cc2ccc(F)cc2[nH]c1=O)c1cncnc1
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(O)cc1
O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1
CC(NC(=O)c1cncnc1)c1coc2c(F)cccc12
O=C(NS(=O)(=O)c1cnn2c1CCCC2)c1cncnc1
COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1
O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1
Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1
CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1
COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O
COCCOCc1ccc(NC(=O)c2cncnc2)cc1
COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1
O=C(NC1(CO)CCOc2ccccc21)c1cncnc1
O=C(NCCn1c(=O)[nH]c2ccccc2c1=O)c1cncnc1
O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1
COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1
Cc1nc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)no1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1
O=C(NC(=O)C1CNc2ccccc2O1)c1cncnc1
COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1
COc1cccc(C(O)CNC(=O)c2cncnc2)c1
COc1cc(CCc2cc(NC(=O)c3cncnc3)n[nH]2)cc(OC)c1
Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1
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 6 of 10.
Other Notes:
SD files of the docked molecules are available.