Submission Details
Molecule(s):
N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F
O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1
O=C(NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1)c1cncnc1
COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1
CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1
O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1
Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1
O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1
COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1
CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1
O=C(NS(=O)(=O)c1cc(F)cc(C(=O)O)c1Br)c1cncnc1
CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1
O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21)c1cncnc1
O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1
COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F
CC1(C)Cc2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2O1
O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cncnc1
O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br
O=C(NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O)c1cncnc1
CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1
O=C(NC(C(=O)O)c1c[nH]c2ccccc12)c1cncnc1
O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1
Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1
O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1
O=C(O)c1cc(F)cc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1
O=C(NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)c1cncnc1
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1
O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1
O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1
CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1
O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1)c1cncnc1
COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1
O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1
O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1
O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1
O=C(CN1C(=O)c2ccccc2/C1=N\O)NC(=O)c1cncnc1
N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F)c1cncnc1
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1
CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cncnc2)cc1
O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1
COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC
O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1
C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1
O=C(CNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)NC(=O)c1cncnc1
O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NC(C(=O)O)c1ccc(Cl)c(Br)c1)c1cncnc1
Cc1c(S(=O)(=O)NC(=O)c2cncnc2)sc(C(=O)O)c1Cl
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1
O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1
COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1
O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl
CCC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl
Cn1nc2ccccc2c1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1
O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1
O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(F)cc2N1
COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1
COc1ccc(CC(CO)CNC(=O)c2cncnc2)cc1O
CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1
COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1
O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1
CC(CO)C(NC(=O)c1cncnc1)c1ccc(Br)cc1
Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1
COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1
O=C(NC1CC2(CCCC2)Oc2ccc(Cl)cc21)c1cncnc1
COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1
COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1
COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(=O)C1CNC(=O)C2(CCNCC2)C1)c1cncnc1
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1
O=C(NCc1ccccc1Cn1cccn1)c1cncnc1
O=C(NCc1ccccc1Cn1cncn1)c1cncnc1
O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1
N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1
CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1
O=C(NCc1ccc2c(c1)CNC2=O)c1cncnc1
CCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NCc1nsc2ccc(Cl)cc12)c1cncnc1
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1
O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1
CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F
Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1
Cc1nc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2s1
COc1cc(CCNC(=O)c2cncnc2)ccc1F
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1
CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1
CC(NC(=O)c1cncnc1)c1coc2ccccc12
O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)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 7 of 10.
Other Notes:
SD files of the docked molecules are available.