Submission Details
Molecule(s):
C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1
CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21
Cc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21
COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1
CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12
COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1
COc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)cn1
Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C)CC3)c3cccnc32)cc1
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1
Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12
Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1
Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(F)c1
NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1
COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1
COCCNC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21
O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cc(F)ccc1F
CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc32)cc1
CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cn1
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC
Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1
Cc1ccc(-n2c(=O)n(CC(=O)NCCCN3CCCC3=O)c3cccnc32)cc1
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1
CC(=O)Nc1ccc(SCCCC(=O)Nc2cccnc2)nn1
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1
COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1
O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21
O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1
MAR-TRE-3e4e6814-34
Duplicate of:
KEI-TRE-d5e2018a-32
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCC4(CC3)OCCO4)c3cccnc32)cc1
Cc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12
Cc1cc2c(=O)n(CC(=O)N3CCc4ccccc43)c3cccnc3n2n1
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl
COc1cc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc(OC)c1
COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21
COc1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc(OC)c1
O=C(Nc1cccnc1)c1cccc(CN2C(=O)CNC2=O)c1
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1
O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC
Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)c1
COc1ncc(NC(=O)[C@@H]2CCCCN2)cc1C(N)=O
O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1
O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1cccnc1
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCC3)c2)nc1
CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1
O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1
Cc1ccc(-n2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc32)cc1
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1
O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1
CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1
O=C(NCCn1c(=O)n(Cc2ccccc2)c2cccnc21)c1ccoc1
O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1
O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1
C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1
CC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21
Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)cc1
Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)cc1
COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1
COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC1CCCC1
C[C@H](NC(=O)Cn1c(=O)c2nncn2c2ncccc21)c1ccccc1
O=c1c2ncccc2n(Cc2ccc(Cl)cc2Cl)c(=O)n1Cc1ccccn1
Cc1cc(C(=O)Nc2cnccc2SCCCO)c(C)o1
COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1
O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1
O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1
CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3cccs3)c2)nc1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)o3)c3cccnc32)cc1
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1
Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1
CC(C)n1ncc2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)cnc21
CCn1c(=O)c(=O)n(CC(=O)NCCc2ccccc2Cl)c2cccnc21
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(F)c1
Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1
CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O
Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl
CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br
COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccncc1
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1
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 6 of 10
Other Notes:
SD files of the docked molecules are available.