Submission Details
Molecule(s):
COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1
O=C(NC(c1nnc(C2CC2)o1)C1CCCOC1)c1cncnc1
COc1ccc2c(c1)CCCC2(NC(=O)c1cncnc1)C(=O)O
O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1
O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1
O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1
Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)coc12
N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1
COc1cccc(C(CNC(=O)c2cncnc2)c2c[nH]c3ccccc23)c1OC
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O
COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(=O)c1cncnc1
COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1
O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1
O=C(NC(C(=O)O)c1cccc(I)c1)c1cncnc1
O=C(NC(c1cccc(F)c1)c1ccccn1)c1cncnc1
CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1
O=C(O)c1cc(C(=O)O)c2c(c1)C(NC(=O)c1cncnc1)CC2
N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1
O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1
O=C(NS(=O)(=O)c1ccc2c(c1)CCCO2)c1cncnc1
O=C(NS(=O)(=O)c1ccc2ccccc2n1)c1cncnc1
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1
CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1
O=C(NC(C(=O)O)c1ccccc1I)c1cncnc1
COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1
COc1cccc(C(C)S(=O)(=O)NC(=O)c2cncnc2)c1
O=C(NS(=O)(=O)c1ccc2c(c1)CCCN2)c1cncnc1
O=C(NC1(C(=O)O)CCc2c1ccc(F)c2Br)c1cncnc1
COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1
Cc1cc(CNC2CC2)cc(S(=O)(=O)NC(=O)c2cncnc2)c1C
Cc1c(C(=O)O)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1
CC(NC(=O)c1cncnc1)c1nc(C2CCCCC2)no1
O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1
O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1
CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1
Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1
O=C(NS(=O)(=O)c1cccc2c1CCCN2)c1cncnc1
CC1CCc2ccccc2N1S(=O)(=O)NC(=O)c1cncnc1
O=C(NCC1=CS(=O)(=O)c2ccccc21)c1cncnc1
O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1
CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C
O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1
Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)c(C(=O)O)c1
O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1
O=C(NC(C(=O)O)c1ccccc1Br)c1cncnc1
O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1
O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1
O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1
COC(=O)CCc1ccccc1CNC(=O)c1cncnc1
O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1
Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1
CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1
O=C(NS(=O)(=O)c1cccc2cccnc12)c1cncnc1
Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N
N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br
O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1
CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1
N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1
Cc1c(CNC(=O)c2cncnc2)oc2ccc(C(=O)O)cc12
O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1
O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1
O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1
O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C)cc1
O=C(NCC(Cc1ccc(Cl)cc1)C(=O)O)c1cncnc1
COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2
Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1
O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1
CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1
COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1
O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1
O=C(NC(=O)C1CNc2ccccc2C1)c1cncnc1
Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl
O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1
COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1
CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1
COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1
Cc1cccc(C(CCO)NC(=O)c2cncnc2)c1
Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1
CC(C)CC(NC(=O)c1cncnc1)c1nnn[nH]1
O=C(NCC(CO)Cc1ccc(Cl)cc1)c1cncnc1
C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1
O=C(NS(=O)(=O)c1cccc2ncccc12)c1cncnc1
O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1
COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1
COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1
O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc2N1
Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1
COc1ccc2ccccc2c1CNC(=O)c1cncnc1
Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12
O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1
N#CC(NC(=O)c1cncnc1)c1ccccc1Br
CC(NC(=O)c1cncnc1)c1nc(C2CCCC2)no1
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 9 of 10.
Other Notes:
SD files of the docked molecules are available.