Submission Details
Molecule(s):
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl
Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21
COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12
Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1
Cc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12
Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21
COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21
CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12
CCc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12
Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(Cl)cc1
Cc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12
Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12
MAR-TRE-4b834d9a-16
Duplicate of:
KEI-TRE-d5e2018a-7
CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1
Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1
CNC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21
CCc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12
Cc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12
Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1
O=C(C[C@@H]1COCCN1)NCc1ccc(C(=O)Nc2cccnc2)cc1
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21
Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1
CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl
Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C4CCN(C)CC4)CC3)c3cccnc32)cc1
Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21
CN1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)CC1
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21
COc1cc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc(OC)c1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(Cl)cc1
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cc(F)ccc1F
Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12
CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1
COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1
CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F
O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1
MAR-TRE-4b834d9a-43
Duplicate of:
KEI-TRE-d5e2018a-58
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1
MAR-TRE-4b834d9a-45
Duplicate of:
KEI-TRE-d5e2018a-37
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1
O=C1CN(c2ccc(NC(=O)CC3C[C@@H]4CC[C@@H](C3)N4)cn2)CCN1
Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1
O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1
O=C(O)CN1C(=O)CN(C(=O)Nc2cccnc2)c2ccccc21
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c3cccnc32)cc1
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1
COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1F
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21
O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1
NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC
O=C(Cc1csc(NC(=O)c2ccsc2)n1)Nc1cccnc1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(F)cc1
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cccs1
COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O
O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1
O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1
NC[C@H]1CC[C@@H](C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)O1
COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cccc(F)c1
COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21
C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1
COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1
O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)Nc1cccnc1
CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1Cl
O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1
COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1
COc1ccc(C)cc1NC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21
Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12
CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21
Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1
CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12
Cc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)O)C3)cn2n1
Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cnc21
O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1
N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1
Cc1nn(C)c(C)c1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21
COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21
Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1
COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21
O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1
Design Rationale:
The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren.com) into 1093 (5RF3) 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 5 of 10
Other Notes:
SD files of the docked molecules are available.