Submission Details
Molecule(s):
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccc(F)cc1
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccc(F)cc1
Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1Cl
CCc1nnc2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc3n12
Cc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1
CCc1nnc2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc3n12
Cc1cccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1
CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc3n12
Cc1ccccc1CNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21
O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1
Cc1sc2[nH]c(CCC(=O)Nc3ccc(N)nc3)nc(=O)c2c1C
Cc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)O)C2
CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(C)cc3)c2)nc1
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cc(F)ccc1F
O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1
O=C1c2ccc(Cl)cc2C(=O)N1c1cccnc1
COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1Cl
Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2
O=C(O)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1
Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21
O=C1c2ccc(F)cc2C(=O)N1c1cccnc1
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1
CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21
O=C(CSc1nnnn1CCc1cccs1)Nc1cccnc1
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)N1CCN(c2ccccn2)CC1
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c(C)c1
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccccn1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccncc3)c3cccnc32)cc1
Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccco3)c2=O)cc1
Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2
O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1Cl
N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC
COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1
Nc1ccc(NC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)cn1
Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12
CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1
CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cn1
O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1
O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1
MAR-TRE-74c6519b-56
Duplicate of:
KEI-TRE-d5e2018a-88
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1
CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1
Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1
O=C(Cn1c(=O)c2cc(-c3ccco3)nn2c2ncccc21)NC1CCCCC1
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1
COc1ccc([C@@H](CC(=O)Nc2cccnc2)N2Cc3ccccc3C2=O)cc1OC
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1cccc(F)c1
CC(C)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccnc4)CC3)ccc21
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC
O=C(CNC(=O)c1c[nH]c2ccccc12)Nc1cccnc1
CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1
Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1
Cc1nnc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n12
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC
CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)cc2)c2cccnc21
CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CC3)c3cccnc32)cc1
Cc1ccc(C(=O)Nc2cnccc2SCCCO)o1
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c(OC)c1
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2C)c2cccnc21
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1
Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21
NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC
O=c1c2ncccc2n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1Cc1ccccn1
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1cccc(F)c1
COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O
Cc1ccccc1CNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21
COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1
COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1
COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1
O=C1CN(c2ccc(NC(=O)CCC3CCNCC3)cn2)CCN1
N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1
C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1
Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21
O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1
COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1
COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1
Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1Cl
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)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 7 of 10.
Other Notes:
SD files of the docked molecules are available.