Submission Details
Molecule(s):
O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1
Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12
COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21
COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21
COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21
CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12
CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12
CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12
O=C1CNCCN1C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1C(=O)O
COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21
COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21
COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21
COCCn1cc(CCNC(=O)Nc2ccc(F)cc2F)c2cccnc21
O=C(Cc1c[nH]c2ncccc12)N1CCCC(N2CCNCC2=O)C1
CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21
COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21
CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1
O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1
COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21
O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1
COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21
NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1
COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21
O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(N2CCNCC2)C1
COCCn1cc(CCNC(=O)Nc2cc(Cl)cc(Cl)c2)c2cccnc21
O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1
CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1
COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1
COCCn1cc(CCNC(=O)c2ccnn2C)c2cccnc21
CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12
COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21
CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1
CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1
O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1
NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
O=C(NCc1ccccc1F)C1CCN(CCc2c[nH]c3ncccc23)CC1
O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21
CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1
CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N
COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21
O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1
CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCN1
COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21
Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21
O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21
O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1
COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F
CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O
COCCn1cc(CC(=O)Nc2cccc(SC)c2)c2cccnc21
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1
O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
CNCC1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
COCCn1cc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c2cccnc21
NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1
O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12
CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21
COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1
NCCNC(=O)C1CCCN(C(=O)Cc2c[nH]c3ncccc23)C1
Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1
O=C(NCC1CNCC1O)c1c[nH]c2ncccc12
COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21
CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O
O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1
O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1
O=S(=O)(NC1CC2CCC(C1)N2)c1c[nH]c2nccc(Cl)c12
O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1
NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1
N#Cc1cc(O)nc2[nH]ccc12
CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1
COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21
O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2
NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC
CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N
O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1
CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12
CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
COCCn1cc(CCNC(=O)C(C)C)c2cccnc21
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1
CCCn1cc(CCNS(=O)(=O)c2c[nH]cn2)c2cccnc21
CCCn1cc(CCNC(=O)C2CCCO2)c2cccnc21
CCC(=O)NCCc1cn(CCOC)c2ncccc12
O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1
COCCn1cc(CC(=O)NC(C)C)c2cccnc21
Design Rationale:
This batch is the top 100 hits selected from a Akos available compounds containing the fused aromatic in x1093 which were successfully docked using 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.
Other Notes:
The SD file of 3D docked molecules is also available.