Submission Details
Molecule(s):
O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1
O=C(NS(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1)c1cncnc1
O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1
COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1
O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1
O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1
CNC(=O)c1ccc2nc(C(C)NC(=O)c3cncnc3)[nH]c(=O)c2c1
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1
COc1cccc(Cn2nccc2NC(=O)c2cncnc2)c1OC
O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1
COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1
COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1
O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1
O=C(NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1)c1cncnc1
O=C(Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1cncnc1
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1
Cc1nc2c(C(=O)NC(=O)c3cncnc3)cnn2c(C)c1CCC(=O)O
CC(NC(=O)c1cncnc1)c1ccc2c(c1)NC(=O)CO2
O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F)c1cncnc1
Cc1nc(C(NC(=O)c2cncnc2)c2ccc3c(c2)OCCO3)no1
COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1
Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1
O=C(NS(=O)(=O)c1c(Cl)nc2ccc(Br)cn12)c1cncnc1
Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)c(F)c2)no1
COc1cccc(C2(NC(=O)c3cncnc3)CCOCC2)c1F
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1
CCc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1
CC(=O)NCc1ccc(-c2nc(NC(=O)c3cncnc3)sc2C)s1
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1
COc1ccc(Cn2nccc2NC(=O)c2cncnc2)c(OC)c1OC
O=C(NC(CCO)c1ccc(F)cc1F)c1cncnc1
O=C(Nc1cccc(F)c1-c1nc[nH]n1)c1cncnc1
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1
O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1F)c1cncnc1
O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1cncnc1
N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)c1cncnc1
O=C(NS(=O)(=O)c1nc(C(=O)O)n2ccccc12)c1cncnc1
O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1
N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1
CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1
N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC
Cc1nc2c(C(=O)NC(=O)c3cncnc3)ncn2c(C)c1CCC(=O)O
O=C(CNC(=O)c1cncnc1)Nc1ccc2c[nH]nc2c1
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F
Cc1sc(NC(=O)c2cncnc2)nc1-c1ccc2c(c1)NC(=O)CO2
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1
O=C(O)CCC(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1
Cc1ncc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O
O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1
CCOC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F
COc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cncnc2)cc1
O=C(NS(=O)(=O)c1c[nH]c2ncc(Br)cc12)c1cncnc1
Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21
CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(F)c1
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1
O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1
CC(C)C(NC(=O)c1cncnc1)c1nnc2ccccn12
O=C(NS(=O)(=O)c1c(Cl)nc2ccccn12)c1cncnc1
COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1
COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1
O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2
CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cncnc3)n2)s1
CC(C)C(NC(=O)c1cncnc1)c1ccc2c(c1)OCCCO2
O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)s1)c1cncnc1
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1
CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1
CCCn1c(=O)[nH]c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21
CN(C)CCOc1ncccc1CNC(=O)c1cncnc1
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1
CC(NC(=O)c1cncnc1)c1nc(-c2cccnc2)cs1
Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCC1CCC(c2nc(C3CC3)n[nH]2)O1)c1cncnc1
CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1
O=C(NS(=O)(=O)c1cnc2ccccn12)c1cncnc1
CC1Oc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2NC1=O
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1
O=C(NS(=O)(=O)c1c[nH]c2cc(Cl)ccc12)c1cncnc1
COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl
COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC
Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1
O=C1COc2ccc(-c3csc(NC(=O)c4cncnc4)n3)cc2N1
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(Cl)c1
Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1
O=C(NC1(c2nc(C3CC3)no2)CCOCC1)c1cncnc1
COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1
O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1
Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1
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 4 of 10.
Other Notes:
SD files of the docked molecules are available.