Submission Details
Molecule(s):
COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1
O=C(NCC1CCC(c2nc[nH]n2)O1)c1cncnc1
CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C
CCN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C
CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O
O=C(NCc1nc2c(c(=O)[nH]1)COCC2)c1cncnc1
CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1
O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1
COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1
Cn1nccc1C1OCCC1CNC(=O)c1cncnc1
Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1
CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O
CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1
COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1
CC(C)(C)c1nc(C(C)(C)NC(=O)c2cncnc2)no1
COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1
Cc1nn(C)c2c1C(C(=O)NC(=O)c1cncnc1)CNC2
O=C(NCc1c(F)ccc2[nH]cnc12)c1cncnc1
N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1
O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1
O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1
O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1
O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1
O=C(Nc1nccc(N2CCCC(O)C2)n1)c1cncnc1
O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1
CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O
O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1
CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1
Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O
Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O
Cn1cc(C(NC(=O)c2cncnc2)c2ncon2)cn1
COC1CNC(Cn2cc(C(=O)NC(=O)c3cncnc3)nn2)C1
O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1
COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1
O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1
O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C
COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1
Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1
CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C
COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1
CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cncnc3)c(C)nc21
N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1
O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1
O=C(NS(=O)(=O)c1sc(Cl)cc1C(=O)O)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1
O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1
O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1
O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1
O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1
O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1
O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1
O=C(CNC(=O)c1cncnc1)NCc1ccncc1
COC(=O)CC1(NC(=O)c2cncnc2)CCOC1
COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1
O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1
COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cncnc1
Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1
Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O
MAR-TRE-e82e6c98-61
Duplicate of:
MAR-TRE-e82e6c98-2
O=C(NCC1CCC(c2ncn[nH]2)O1)c1cncnc1
CN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C
O=C(NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cncnc1
Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O
COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1
Cc1cc(C2(NC(=O)c3cncnc3)CCOCC2)on1
COCC1CCC(c2noc(CNC(=O)c3cncnc3)n2)O1
Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O
CC(C)c1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1
O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1
COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1
CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O
CN(C)c1cnc(NC2CCNCC2C(=O)NC(=O)c2cncnc2)cn1
CS(=O)(=O)c1ccnc(NC(=O)c2cncnc2)c1
Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O
COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1
COC(=O)C(NC(=O)CNC(=O)c1cncnc1)C(C)C
Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1
O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1
CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1
COC(=O)C1COCCC1NC(=O)c1cncnc1
Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C
O=C(NC1(c2ncccn2)CCOC1)c1cncnc1
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C
O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1
COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1
CCc1nnc(NC(=O)C(C)C(C)NC(=O)c2cncnc2)s1
CC(NC(=O)c1cncnc1)c1cc(Cl)cc2c1OCC2
CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NS(=O)(=O)c1cnn2c1OCCC2)c1cncnc1
O=C(NCc1coc2ccc(F)cc12)c1cncnc1
Cn1nc(Br)c2c(NCCNC(=O)c3cncnc3)ncnc21
O=C(NCc1nn2c(c1C(=O)O)CCC2)c1cncnc1
NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1
O=C(NCc1noc2ccc(F)cc12)c1cncnc1
COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O
COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1
O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1
O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1
Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C
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 3 of 10.
Other Notes:
SD files of the docked molecules are available.