Submission Details
Molecule(s):
CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1
COCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1
COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC
O=C(NS(=O)(=O)c1cc(Cl)cc2c1OCC2)c1cncnc1
COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1
Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1
COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1
Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1
O=C(NC(Cc1c[nH]c2cccnc12)C(=O)O)c1cncnc1
O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1
Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C
CC(C)c1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O
O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1
COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1
CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1
CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1
O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1
O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1
O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O
O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1
O=C(NC1COCC1n1ccnn1)c1cncnc1
O=C(NS(=O)(=O)c1ccnc(C(=O)O)c1)c1cncnc1
CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C
O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1
CC(C)C(NC(=O)c1cncnc1)C(=O)N(C)Cc1nnc2n1CCC2
O=C(NS(=O)(=O)c1cnn2c1CNCC2)c1cncnc1
COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F
Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1
O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1
Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1
COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1
O=C(NCc1nc(-c2nn[nH]n2)cs1)c1cncnc1
Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1
COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1
O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1
O=C(NC(=O)N1CC(O)CC1C(=O)O)c1cncnc1
O=C(NCCc1c[nH]c2c(F)cc(Cl)cc12)c1cncnc1
COc1cc(C)nc(CCNC(=O)c2cncnc2)n1
O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1
CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1
Cc1nccn1CC(C)CNC(=O)c1cncnc1
O=C(CN1CCNCC1=O)NC(=O)c1cncnc1
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1CC(=O)O
O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1
Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C
O=C(NC(CCO)c1cc(Cl)cc(Cl)c1)c1cncnc1
COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1
O=C(O)CCn1cc(C(=O)NC(=O)c2cncnc2)c(=O)[nH]c1=O
Cc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1
CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1
Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1
CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1
Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1
CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1
O=C(NCC(O)c1cc(Cl)c2c(c1)OCCO2)c1cncnc1
O=C(O)c1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NCc1nc(C2CN3CCCC3CO2)no1)c1cncnc1
O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1
O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1
COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1
Cc1oc(C)c(S(=O)(=O)NC(=O)c2cncnc2)c1C(=O)O
COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1
CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Cl)cc(Cl)c1
Cc1csc(C2(NC(=O)c3cncnc3)CCOCC2)n1
O=C(NCc1c(O)cc(O)cc1O)c1cncnc1
CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1
O=C(O)CC1COCCC1NC(=O)c1cncnc1
O=C(NCC1(OCCO)CCS(=O)(=O)C1)c1cncnc1
O=C(CN1C(=O)NC2CNCCC21)NC(=O)c1cncnc1
COC1COCC1S(=O)(=O)NC(=O)c1cncnc1
COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1
O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1
CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1
O=C(NC1(c2nnn[nH]2)CCOC1)c1cncnc1
Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1
O=C(NC(c1cc(Cl)ccc1Cl)C1CCOC1)c1cncnc1
CCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1
CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C
O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1
Cc1cc(O)n2nc(CNC(=O)c3cncnc3)nc2n1
COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1
O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1
O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)c3cncnc3)nc21
COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O
Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O
CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1
O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1
O=C(NCc1cc(O)ccc1Cl)c1cncnc1
CC(C)(C)c1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1
CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O
O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1cncnc1
O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1
COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1
CCn1nccc1C1C(CNC(=O)c2cncnc2)OCC(=O)N1C
Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C
Cc1nc(C(C)C)sc1C(=O)CNC(=O)c1cncnc1
CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1
CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C
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 2 of 10.
Other Notes:
SD files of the docked molecules are available.