Submission Details
Molecule(s):
Cc1ccn(CCNC(=O)C(=O)Nc2cnccc2O)n1
Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1
O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1
CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1
COc1ncc(NC(=O)C2(OC)CCNCC2)cc1C(N)=O
Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1
O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O
O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1
CC(C)(C)C(=O)Nc1cnccc1C1OCCO1
CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1
CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21
O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1
O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1
Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1
Cc1nnc2c(=O)n(CC(=O)NC(C)(C)C)c3cccnc3n12
CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1
COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1
Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21
NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21
COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O
Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O
CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1
CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccnc1
COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1
O=C(NCC[C@H](O)c1ccoc1)C(=O)Nc1cccnc1
Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1
N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1
O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1
COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1
O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1
CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1
CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1
CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1
Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1
CC[C@@H](C)NC(=O)Cn1c(=O)c(=O)n(CC)c2ncccc21
O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1
C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1
CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1
CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21
COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O
CN1CC=C(c2noc(CCC(=O)Nc3cccnc3Cl)n2)CC1
Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O
Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1
Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12
O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1
O=C(CNC(=O)c1ccn([C@H]2CCCNC2)n1)Nc1cccnc1
NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1
O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1
COCCn1c(=O)n([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c2ncccc21
CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1
CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21
CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21
C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1
Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1
CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1
C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O
Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1
COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1
O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1
CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21
O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O
CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1
NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1
CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1
O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O
CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21
Cn1cnc(S(=O)(=O)N2CCC[C@H](n3c(=O)n(C)c4cccnc43)C2)c1
COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21
COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O
CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O
CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O
COCCNC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21
Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl
O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1
COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O
Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1
CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1
CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)o1
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1
CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21
NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1
CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1
Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1
Cc1cc2c(=O)n(CC(=O)Nc3cc(F)cc(F)c3)c3cccnc3n2n1
O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1
CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC
O=C(COC(=O)c1ccco1)Nc1cccnc1Cl
COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21
CC(C)c1nnc2ccc(NC(=O)[C@@H](C)C(=O)O)cn12
O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)Nc1ccc2c(c1)OCCO2
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 2 of 10.
Other Notes:
SD files of the docked molecules are available.