Submission Details
Molecule(s):
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)C(=O)O
Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)NC(=O)c1cncnc1
COCc1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1
O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1
Cn1ncc2c1CC(CNC(=O)c1cncnc1)CN2S(C)(=O)=O
CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1
O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1
O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1
O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1
CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1
COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1
CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1
O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1
COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1
Cc1c(C2CNCC2C(=O)NC(=O)c2cncnc2)cnn1C
Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO
O=C(NC(=O)C1CCC(c2nnc3n2CCNC3)O1)c1cncnc1
O=C(NC1COCC1N1CCOCC1)c1cncnc1
O=C(O)CNS(=O)(=O)c1c[nH]c(C(=O)NC(=O)c2cncnc2)c1
COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1
CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cncnc1
O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F
O=C(NC(c1ccncc1)c1cc(F)ccc1F)c1cncnc1
CCc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1
Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1
COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1
N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1
O=C(NC(=O)C1CCCN1C(=O)C1CCNCC1)c1cncnc1
CC(=O)NCc1cn(CC2(CNC(=O)c3cncnc3)CCOCC2)nn1
COCC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1
CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21
CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1
O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F
O=C(O)CCn1cc(S(=O)(=O)NC(=O)c2cncnc2)cn1
Cc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1
COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1
O=C(CNS(=O)(=O)c1c[nH]c(C(=O)O)c1)NC(=O)c1cncnc1
O=C(NCC1CCC2(CCOC2)O1)c1cncnc1
O=C(NC(C(=O)O)c1cc(O)cc(O)c1)c1cncnc1
CC(NC(=O)c1cncnc1)C(C)C(=O)Nc1ncccc1O
O=C(NS(=O)(=O)c1n[nH]cc1C(=O)O)c1cncnc1
COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1
O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1
COC(=O)C1CC(NC(=O)c2cncnc2)CS1(=O)=O
COCc1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1
COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1
CN(C)CC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1
CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C
O=C(O)CCCn1cnc2c(NC(=O)c3cncnc3)ncnc21
N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2
Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)cn1
CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O
CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12
Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1
CC(C)(C)c1cc(NC(=O)c2cncnc2)n(C2CCS(=O)(=O)C2)n1
O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C
Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1
CC(C)c1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1
O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1
Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1
CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1
CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1
CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1
O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1
O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1
N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O
Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1
Cn1ccc(C2CNCC2C(=O)NC(=O)c2cncnc2)n1
CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1
CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1
CC(=O)NC1(c2noc(CNC(=O)c3cncnc3)n2)CCN(C)CC1
CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(F)ccc1F
O=C(NC1COCC1c1nnc[nH]1)c1cncnc1
Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)NC(=O)c1cncnc1
O=C1COc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(Cl)cc2N1
O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1
O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1
CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1
CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1
Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1
CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1
O=C(NCC1(c2nc[nH]n2)CCOCC1)c1cncnc1
O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1
CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1
CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2
COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2
O=C(Cn1cc(NC(=O)c2cncnc2)cn1)NCCO
O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1
O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1
O=C(NC(Cn1cnc2cc(F)c(F)cc21)C(=O)O)c1cncnc1
CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1
Cc1nc(C(NC(=O)c2cncnc2)c2cnn(C)c2)no1
O=C(NS(=O)(=O)NC1CCNCC1)c1cncnc1
COC1(OC)CNCC(C(=O)NC(=O)c2cncnc2)C1
O=C(NS(=O)(=O)c1cc2c(cc1Cl)OCCO2)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 1 of 10.
Other Notes:
SD files of the docked molecules are available.