Submission Details
Molecule(s):
KEI-TRE-fa9ada3e-1
Duplicate of:
KEI-TRE-12d22e85-1
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
COc1ccccc1OCC(O)CO
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
N=C(N=C(N)N)N1CCOCC1
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1
CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
Design Rationale:
A subset of known drug molecules (including some human protease inhibitors) 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. None of these drugs were selected on the basis of the fragments they contain.
Other Notes:
An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR