Submission Details
Molecule(s):
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21
MAR-TRE-ebcc4ad6-2
Duplicate of:
KTA-UNK-96ef4e68-1
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
MAR-TRE-ebcc4ad6-7
Duplicate of:
KEI-TRE-fa9ada3e-7
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O
N=c1ccn2c(n1)OC1C(O)C(CO)OC12
MAR-TRE-ebcc4ad6-11
Duplicate of:
KEI-TRE-fa9ada3e-17
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br
Nc1nc(=O)n(C2CSC(CO)O2)cc1F
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
Nc1ccn(C2CSC(CO)O2)c(=O)n1
MAR-TRE-ebcc4ad6-24
Duplicate of:
MAN-UBA-9f922de6-1
OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5
Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
COc1cc(CO)cc(OC)c1O
COC1C(O)C(O)C(O)C(O)C1O
O=c1ccn2c(n1)OC1C(O)C(CO)OC12
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
OCC1OC(O)CC(O)C1O
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
MAR-TRE-ebcc4ad6-33
Duplicate of:
KEI-TRE-fa9ada3e-12
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1
Nc1ccn(C2CCC(CO)O2)c(=O)n1
O=C(O)CCc1ccc(O)cc1
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
COC(=O)c1cc(O)c(O)c(O)c1
MAR-TRE-ebcc4ad6-39
Duplicate of:
MAR-TRE-3724962b-31
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
O=C1OC2C(O)C(O)OC2C1O
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
OCC(O)C(O)C(O)C(O)CO
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
O=C(O)CCc1nc2ccccc2[nH]1
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
Design Rationale:
This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were 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:
SD file available on request