Submission Details
Molecule(s):
O=C(NCCCc1ccccc1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1
COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21
O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1
Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1
Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1
Cc1ccc(C)c(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc32)cc1
Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1
CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N)nc2)[C@@H]1c1ccccc1OC
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NC1CCCCC1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccc(Cl)cc1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc2ccccc12
CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Br)cc1
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1
CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1
O=C(Nc1cccnc1)C1(c2ccc3c(c2)OCCO3)CCCC1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1F
Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1
MAR-TRE-f6f5f473-29
Duplicate of:
KEI-TRE-d5e2018a-28
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1
CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O
O=C(Nc1cccnc1)[C@H](c1ccccc1)N1Cc2ccccc2C1=O
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2
O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1
O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1
C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1
Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1
Nc1ccccc1CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1
Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)cc1
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(F)c1
Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1
O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCC1=CCCCC1
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1
Cc1cccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1Cl
O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCC1CCCCC1
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CCCCCCC3)c3cccnc32)cc1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1
Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1
O=C(CCC1CCNCC1)NCc1ccc(C(=O)Nc2cccnc2)cc1
Cc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21
Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3ccccc3Cl)c3ncccc32)cc1
CSc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1
Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1
O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccc(C)cc3)c3ncccc32)cc1
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc32)cc1
COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NC1CCCCC1
Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C
Cc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1
COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1
Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1
CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1
Nc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cn1
O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1
N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1
CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1
MAR-TRE-f6f5f473-85
Duplicate of:
MAR-TRE-f6f5f473-71
Cc1sc2nc(CSCC(=O)Nc3cccnc3)nc(O)c2c1C
Cc1ccc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1
CCc1ccccc1NC(=O)COc1ccc(NC(=O)C2CC2)cn1
Cc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NC1CCCCC1
Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1
COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1
CCC[C@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21)c1cccs1
Cc1ccc(Cn2c(=O)n(CCNC(=O)Cc3cccc(Cl)c3)c3ncccc32)cc1
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1
CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(Cl)c1
Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1
CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1
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 10 of 10.
Other Notes:
SD files of the docked molecules are available.