Submission Details
Molecule(s):
CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1
Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1
C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1
CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21
Cc1cncc(NC(=O)CNC(=O)CN)c1
CC(=O)c1cc(C(=O)Nc2cncc(Br)c2O)n(C)c1
COc1ncc(C)cc1NC(=O)NC[C@@](C)(O)C(=O)O
O=C1CN(c2ccc(NC(=O)C[C@@H]3COCCN3)cn2)CCN1
CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccncc1
COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1
Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O
C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1
CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1
COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O
Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21
O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1
Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1
CC(=O)Nc1ccc(-n2cnc(C(=O)NCC(C)C)c2)nc1
Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1
CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1
Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1
O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21
CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)o2)c2cccnc21
COCCn1c(=O)n([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c2ncccc21
O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2
C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21
Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1
COc1ncc(NC(=O)[C@H]2CSCN2)cc1C(N)=O
NC[C@H]1CC[C@@H](C(=O)Nc2cccnc2-n2cccn2)O1
COc1ncc(NC(=O)C2(CN)CCOCC2)cc1C(N)=O
CN1CCN(C(=O)CCC(=O)O)c2cccnc21
CCCN1CCN(C(=O)C[C@H]2Sc3ncccc3N(C)C2=O)CC1
C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1
C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C
Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1
COCC1(C(=O)Nc2cnc(OC)c(C(N)=O)c2)CCNCC1
O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1
COCC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)C
COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cn1
COc1ccncc1NC(=O)c1csc(CCN)n1
COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)c3cccnc3n2n1
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1
O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl
COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1
Cc1ncoc1C(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1
COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O
Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21
O=c1[nH]c2cccnc2n2cnnc12
Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1
Cc1cncc(NC(=O)C2(n3cccn3)CCNCC2)c1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC[C@@H]1CCCO1
COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1
Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1
Cc1ncccc1NC(=O)c1csc(CCN)n1
Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O
Cc1ccncc1NC(=O)c1csc(CCN)n1
Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl
Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(CC(C)C)c(=O)c2[nH]1
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCCC1=O
C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1
CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O
Nc1ccc(NC(=O)C2CCOCC2)cn1
Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)c3cccnc3n2n1
Cn1c(=O)n([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c2ncccc21
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21
Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1
COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O
O=C(CC(=O)Nc1cccnc1)Nc1cccnc1
O=C(C[C@H](CN1CCN(CCO)CC1)C(=O)O)Nc1ccc(Cl)nc1
COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O
NC[C@H]1CC[C@@H](C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)O1
CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1
O=C(CCC(=O)Nc1cccnc1)NCc1ccco1
CC(C)c1nnc2ccc(NC(=O)NCCC(=O)O)cn12
Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12
CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1
CCN1CCC[C@H]1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21
CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1
CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1
Cc1nnc2c(=O)n(CC(=O)NC3CC3)c3cccnc3n12
Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1
O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1
CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1
Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1
COc1ncccc1NC(=O)C(=O)NCc1ccco1
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 3 of 10
Other Notes:
SD files of the docked molecules are available.