Submission Details
Molecule(s):
Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O
Cc1ncc(CO)c(Cn2ccn(Cc3c(CO)cnc(C)c3O)c2=[Au+]Cl)c1O
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O
O=C(O)C1CCC(n2ccn(C3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1
CC(C(O)c1ccc(O)cc1)n1ccn(C(C)C(O)c2ccc(O)cc2)c1=[Au+]Cl
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl
Oc1ccc(C(O)Cn2ccn(CC(O)c3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O
O=C(Cc1ccc(O)cc1)n1ccn(C(=O)Cc2ccc(O)cc2)c1=[Au+]Cl
O=C(O)C1(n2ccn(C3(C(=O)O)CC3)c2=[Au+]Cl)CC1
Oc1cccc(C(O)Cn2ccn(CC(O)c3cccc(O)c3)c2=[Au+]Cl)c1
O=C(O)C(CCc1ccccc1)n1ccn(C(CCc2ccccc2)C(=O)O)c1=[Au+]Cl
Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl
Oc1cc(Cn2ccn(Cc3cc(O)no3)c2=[Au+]Cl)on1
NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl
CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl
Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1
O=C1CCCN1CCCn1ccn(CCCN2CCCC2=O)c1=[Au+]Cl
CC(C)(C(=O)O)n1ccn(C(C)(C)C(=O)O)c1=[Au+]Cl
COc1ccc2c(CCn3ccn(CCc4c[nH]c5cc(OC)ccc45)c3=[Au+]Cl)c[nH]c2c1
O=C(O)C1(n2ccn(C3(C(=O)O)CCCCC3)c2=[Au+]Cl)CCCCC1
Cl[Au+]=c1n(CCN2CCNCC2)ccn1CCN1CCNCC1
CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl
Cl[Au+]=c1n(CC2CCNCC2)ccn1CC1CCNCC1
NCC1CCCC(Cn2ccn(CC3CCCC(CN)C3)c2=[Au+]Cl)C1
CC(C(=O)O)n1ccn(C(C)C(=O)O)c1=[Au+]Cl
CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl
Cl[Au+]=c1n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc2c(c1)OCO2
CC(C)CC(C(=O)O)n1ccn(C(CC(C)C)C(=O)O)c1=[Au+]Cl
COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1
N#CCC(C(C#N)C#N)n1ccn(C(CC#N)C(C#N)C#N)c1=[Au+]Cl
COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1
COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1
OCC(c1ccccc1)n1ccn(C(CO)c2ccccc2)c1=[Au+]Cl
Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1
N#CC(N)C(C#N)n1ccn(C(C#N)C(N)C#N)c1=[Au+]Cl
O=S(=O)(O)CCCn1ccn(CCCS(=O)(=O)O)c1=[Au+]Cl
O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl
CC(C)(CO)n1ccn(C(C)(C)CO)c1=[Au+]Cl
O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl
CC(O)C(C(=O)O)n1ccn(C(C(=O)O)C(C)O)c1=[Au+]Cl
Cl[Au+]=c1n(Cc2ccco2)ccn1Cc1ccco1
O=C(O)C1CCC(Cn2ccn(CC3CCC(C(=O)O)CC3)c2=[Au+]Cl)CC1
CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl
O=C(O)C(CCl)n1ccn(C(CCl)C(=O)O)c1=[Au+]Cl
C=CCC(C(=O)O)n1ccn(C(CC=C)C(=O)O)c1=[Au+]Cl
CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl
Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1
CC(CO)(CO)n1ccn(C(C)(CO)CO)c1=[Au+]Cl
N#CCC(=S)n1ccn(C(=S)CC#N)c1=[Au+]Cl
COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl
COC1C=CC(Cn2ccn(CC3(OC)C=CC(OC)O3)c2=[Au+]Cl)(OC)O1
CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl
O=C(O)Cc1csc(-n2ccn(-c3nc(CC(=O)O)cs3)c2=[Au+]Cl)n1
COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1
Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1
CC(CCCC(C)(C)O)n1ccn(C(C)CCCC(C)(C)O)c1=[Au+]Cl
Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1
CC(=O)CC(=O)n1ccn(C(=O)CC(C)=O)c1=[Au+]Cl
O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1
COC(=O)CC(C)n1ccn(C(C)CC(=O)OC)c1=[Au+]Cl
CCC(CCN)n1ccn(C(CC)CCN)c1=[Au+]Cl
Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1
O=S(=O)(O)Cn1ccn(CS(=O)(=O)O)c1=[Au+]Cl
Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1
COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl
COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O
NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl
COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC
COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC
COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1
COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl
N#CCn1ccn(CC#N)c1=[Au+]Cl
CC(C)(C)OC(=O)Cn1ccn(CC(=O)OC(C)(C)C)c1=[Au+]Cl
CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl
Nc1ccc(CCn2ccn(CCc3ccc(N)cc3)c2=[Au+]Cl)cc1
OCCCCn1ccn(CCCCO)c1=[Au+]Cl
N=C(NCC(=O)O)n1ccn(C(=N)NCC(=O)O)c1=[Au+]Cl
NC(=O)n1ccn(C(N)=O)c1=[Au+]Cl
O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1
CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl
N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl
NCCCCn1ccn(CCCCN)c1=[Au+]Cl
Design Rationale:
Gold carbene complexes are known to inhibit cysteine proteases. However, without R-groups it is highly likely that such complexes will show no selectivity. This is a selection of approximately 90 symmetric derivatives using available primary amines which are predicted to bind to the Cysteine and at least 1 other residues in the active site of 5RF7 that might be challenging to synthesize but do have some scope for selectivity.
Other Notes:
SD file of 3D conformers is available.