Submission Details
Molecule(s):
COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1
Cn1c(=O)c2cc(NC(=O)[C@H]3C[C@H](F)CN3)cnc2n(C)c1=O
COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc32)cc1
Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O
Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc3n12
COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1
Cc1nnc2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc3n12
O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cc(F)ccc1F
COc1cc(Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc(OC)c1
C[C@H](C(=O)Nc1ccc(N)nc1)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O
Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1
Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cn1
Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1
Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1
COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1
Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21
CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)cc1
Cc1ccnc2c1NC(=O)CN2C(=O)[C@@H]1CCN[C@@H](C)C1
CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1
COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)c1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cc(F)ccc1F
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F
Cc1ccnc2c1NC(=O)CN2C(=O)C1CCNCC1
O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1
O=C(Nc1cccnc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1
Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12
Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1
C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1
COCc1nc2c(NC(=O)[C@@H]3CCCO3)cccn2n1
CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1
CCc1nnc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc3n12
O=c1[nH]c2cccnc2c(=O)n1Cc1ccco1
CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1
O=C(CCNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1
CCn1c(=O)c(=O)n(CC(=O)NCCOC)c2cccnc21
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)c(Cl)c1
O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1
Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O
CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1
Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1
O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(N)nc1
CCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O
C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1
CCCNC(=O)C[C@H]1Sc2ncccc2N(CC)C1=O
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1cccnc1)CS2
O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1
O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1
C[C@H](Cc1ccco1)NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21
O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1
O=C(Nc1cccnc1-n1cccn1)c1ccn([C@H]2CCCNC2)n1
CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21
O=C(COC(=O)C1=COCCO1)Nc1cccnc1Cl
COc1ncc(NC(=O)[C@H]2NCCO[C@H]2C)cc1C(N)=O
CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1
Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)N1CCOCC1
Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O
COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O
O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1
O=C(Nc1cccnc1-n1cncn1)[C@@H]1CNCCO1
COc1cc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1
Cc1cnc2n(c1=O)[C@H](CC(=O)Nc1cccnc1)CS2
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1
O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1
COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1
CC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cccnc1)CC2
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)cc1
CC(C)(C)NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21
COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1
CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21
NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1
N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1
COCCOc1ncccc1NC(=O)Cc1c[nH]c2ccc(F)cc12
MAR-TRE-7f7bb9f0-84
Duplicate of:
KEI-TRE-d5e2018a-6
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1
CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21
CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O
Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21
COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1
O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1
COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1
O=C(Cc1cc(F)ccc1F)Nc1cnccc1O
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1
NCC1(C(=O)Nc2cc(Br)cnc2O)CCOCC1
Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1
O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1
NC[C@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)O1
CO[C@@H](C)C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2
CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1
COC(=O)Cn1c(=O)[nH]c2cccnc2c1=O
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 1 of 10
Other Notes:
SD files of the docked molecules are available.