Submission Details
Molecule(s):
O=C(NS(=O)(=O)c1cccc(N2CC(C(=O)O)CC2=O)c1)c1cncnc1
O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1
O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1
COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O
Cc1cc(C(=O)O)c(C)n1Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1
O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1
CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1
O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1
COC(=O)c1ccc(O)cc1S(=O)(=O)NC(=O)c1cncnc1
CNC(=O)c1cc(CNC(=O)c2cncnc2)n2c1CCCC2
COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1
CN(C)c1nnc(C2CC(O)C(CNC(=O)c3cncnc3)C2)[nH]1
O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1
O=C(NC(CCO)c1ccc(Cl)c(F)c1)c1cncnc1
CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1
O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1
COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1
CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1
O=C(NCC1CC2(CCO1)NC(=O)N(Cc1ccccc1)C2=O)c1cncnc1
O=C(NS(=O)(=O)c1csc(C2OCCO2)c1)c1cncnc1
O=C(NC(C(=O)O)c1cccc(Cl)c1Cl)c1cncnc1
CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cncnc1
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1
CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1
O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1
O=C(NS(=O)(=O)c1cc(Cl)cc2cccnc12)c1cncnc1
COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1
COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O
COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1
CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O
CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1
CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1
CC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1
CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1
O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1
Cc1cc(Cl)c2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2n1
CCNC(=O)C[S+]([O-])c1cccc(NC(=O)c2cncnc2)c1
CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1
CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1
COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1
O=C(NCC(c1cccc(O)c1)N1CCCC1)c1cncnc1
CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1
COc1ccc(C(CCC(=O)O)NC(=O)c2cncnc2)cc1
O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1
O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1
O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1
O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1
CNC(=O)C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1
O=C(CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)NC(=O)c1cncnc1
O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1
O=C(NC(c1ccc(Cl)c(F)c1)c1nnn[nH]1)c1cncnc1
O=C1COc2cccc(CNC(=O)c3cncnc3)c2N1
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1
O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1)c1cncnc1
Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1
CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1
O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1
COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1
O=C(NCCN1c2ccccc2NS1(=O)=O)c1cncnc1
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1
CC(C)(NC(=O)c1cncnc1)c1nnc2n1CCCC2
O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1
CC(NC(=O)c1cncnc1)c1cccc(NS(C)(=O)=O)c1
CC(C)NCc1ccccc1NC(=O)c1cncnc1
COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1
O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1
COc1c(F)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1
CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F
COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1
O=C(NS(=O)(=O)c1ccc(-n2cccn2)c(F)c1)c1cncnc1
CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)oc2c1
O=C1Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(Cl)cc2N1
COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1
COc1ccccc1C(NC(=O)c1cncnc1)c1noc(C)n1
COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1
COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1
O=C(NS(=O)(=O)c1cccc2c1OCCO2)c1cncnc1
O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1
COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1
N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl
COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1
O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1
COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1
O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1
O=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)c1cncnc1
O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1
COC(=O)c1c(CNC(=O)c2cncnc2)nn2c1CCCC2
CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1
CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)[nH]c2c1
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 5 of 10.
Other Notes:
SD files of the docked molecules are available.