Submission Details
Molecule(s):
O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1
O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1
O=C(NS(=O)(=O)c1cc(Br)cc2c1OCC2)c1cncnc1
O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1
COC(=O)C(Cc1c[nH]c2cccc(Br)c12)NC(=O)c1cncnc1
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1
O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1
O=C(NCc1nnc(CC2CCCCNC2=O)[nH]1)c1cncnc1
COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1
O=C(NS(=O)(=O)c1ccc2c(c1)CC(C(=O)O)CO2)c1cncnc1
O=C(NCc1noc(CC2CCCCNC2=O)n1)c1cncnc1
O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO
O=C(Nc1ncc2c(n1)CCC(C(=O)O)C2)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1
Cc1c(F)cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O
COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1
O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1
COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1
O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br
COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1
O=C(NC1(c2ccccc2)CCNC1)c1cncnc1
COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1
O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1
O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1
CNC(=O)c1ccc(CS(=O)(=O)NC(=O)c2cncnc2)cc1
COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1
COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1
O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1
CC(CCc1cccnc1)NC(=O)c1cncnc1
O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)c1cncnc1
O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br
O=C(NC1(c2ccccc2)CCOC1)c1cncnc1
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1
COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1
CN(C)c1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1
COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1
CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2
O=C(NC(CCc1ccncc1)C(=O)O)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I
O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1
O=C(O)Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1
O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1
O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1cccc(Br)c1
O=C(O)c1cc(Br)cc(S(=O)(=O)NC(=O)c2cncnc2)c1
COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1
O=C(CNC(=O)c1cncnc1)Nc1ccccc1
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O
Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1
O=C(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1cncnc1
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1
O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1
CNCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1
COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1
O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O
CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2
COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1
O=C(NS(=O)(=O)c1ccc(F)c2ncccc12)c1cncnc1
O=C(NS(=O)(=O)c1ccc(CO)c(Br)c1)c1cncnc1
O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1
O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1
O=C(NCc1nnc2n1CCCCC2)c1cncnc1
O=C(NS(=O)(=O)c1cc2c(cc1Br)CCN2)c1cncnc1
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1
O=C(NC(c1cccnc1)c1ccc(F)c(F)c1)c1cncnc1
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1
N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1
COC(=O)CC(NC(=O)c1cncnc1)c1cccc(Br)c1
Cc1sc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(CCO)c1ccc(Br)cc1)c1cncnc1
CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1
O=C(NCc1cc(Br)cc2c1OCC2)c1cncnc1
O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1
CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1
CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21
COCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1
Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1
Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F
COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1
O=C(NCC(O)Cc1ccc(Cl)cc1)c1cncnc1
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br
O=C(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cncnc1
O=C(NCc1ccc2c(c1)COCC2)c1cncnc1
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1
O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1
O=C(NC(CCO)c1ccccc1Br)c1cncnc1
O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1
O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1cncnc1
O=C(NC(Cc1c[nH]c2cccc(Br)c12)C(=O)O)c1cncnc1
Cc1cc(Br)cnc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1
CN1C(=O)Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21
N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1
O=C(NCc1c(Cl)oc2ccccc12)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 8 of 10.
Other Notes:
SD files of the docked molecules are available.