Submission Details
Molecule(s):
CC(C)C(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1
O=C1CCC(N2Cc3cc(CC(=O)Nc4cccnc4)ccc3C2=O)C(=O)N1
CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1
Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2cccnc2)cc1
O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O
O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1
MAR-TRE-2fd8122f-9
Duplicate of:
KEI-TRE-d5e2018a-6
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1
O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1
COc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)cc1Cl
COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1
O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1
CC(C(=O)Nc1cccnc1)N1C(=O)/C(=C/c2ccco2)SC1=S
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1
O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)Nc1cccnc1
O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1
O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccnc1
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1
O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1
O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)Nc1cccnc1
Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)c1C
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl
Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1
O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1
O=C(Nc1cccnc1)C1CC=CCC1C(=O)NC1CCS(=O)(=O)C1
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1
CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1
O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1
O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1
O=C(Nc1cccnc1)c1cc(=O)[nH]c(C2CCOCC2)n1
Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1
O=C1CC2(CCOC2)C(C(=O)Nc2cccnc2)CN1
O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1
COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl
O=C1CCC(N2Cc3ccc(C(=O)Nc4cccnc4)cc3C2=O)C(=O)N1
COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1
O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1
O=C(Nc1cccnc1)C1CCCCC1C(=O)NC1CCS(=O)(=O)C1
CC(=O)NC(CC(=O)Nc1cccnc1)c1ccc(F)cc1F
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1
NC(CC(=O)Nc1cccnc1)c1cnn(-c2ccccc2)c1
COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)cc1
CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O
COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1
NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cccnc1
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl
O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1
O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC
CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1
C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1
CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1
NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1
Nc1ncnc2c1ncn2CC1CCC(C(=O)Nc2cccnc2)O1
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O
O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1
COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
O=C(Cc1csc(NC(=O)c2cccc(O)c2)n1)Nc1cccnc1
CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1
N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O
N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1
CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC
CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1
NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)Nc2cccnc2)c1
O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1
NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1
COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1
Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21
O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1
Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1
O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1cccnc1
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl
COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1
O=C(Nc1cccnc1)C(c1ccc(Cl)cc1Cl)N1CCOCC1
Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1
O=C(Nc1cccnc1)C(c1ccccc1)N1CCS(=O)(=O)CC1
MAR-TRE-2fd8122f-91
Duplicate of:
KEI-TRE-d5e2018a-37
O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1
MAR-TRE-2fd8122f-92
Duplicate of:
KEI-TRE-d5e2018a-30
O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1
O=C(Nc1cccnc1)C(c1cc(Br)cs1)N1CCOCC1
COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1
NCCc1nc(CC(=O)Nc2cccnc2)cs1
COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC
Design Rationale:
This batch is the top 100 hits selected from a library formed from the 3-aminopyridine in x0678 and the carboxylic acids in the Enamine building block collection (to form amides). This library exceeds 16,000 molecules and 9,000 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.