Submission Details
Molecule(s):
Cn1ccn(-c2cccc(S(=O)(=O)c3cccc(N)c3)c2)c1=[Au+]Cl
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1=[Au+]Cl
Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl
Cn1ccn(-c2ncnc3c2ncn3C2CC(O)C(CO)O2)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl
Cn1ccn(CC(=O)NC(CCC(=O)O)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl
Cn1ccn(-c2nc(O)c3nc(O)cnc3n2)c1=[Au+]Cl
COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl
Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(Cc2cc(O)c(O)cc2O)C(=O)O)c1=[Au+]Cl
Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl
Cn1ccn(C(Cc2ccc(O)c(F)c2)C(=O)O)c1=[Au+]Cl
CC(C(O)c1ccc(O)c(O)c1)n1ccn(C)c1=[Au+]Cl
Cn1ccn(CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl
Cn1ccn(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c1=[Au+]Cl
CC1OC(n2ccc(-n3ccn(C)c3=[Au+]Cl)nc2=O)CC1O
CCCC(C(=O)n1ccn(C)c1=[Au+]Cl)c1ccc(O)c(O)c1
Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl
Cn1ccn(CC(O)c2ccc(O)c(O)c2)c1=[Au+]Cl
Cn1ccn(C(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(C)(Cc2ccc(O)c(O)c2)C(=O)O)c1=[Au+]Cl
Cn1ccn(CCc2ccc(O)c(O)c2)c1=[Au+]Cl
Cn1ccn(C(Cc2ccc(O)c(N)c2)C(=O)O)c1=[Au+]Cl
Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2ccc(CCCC(=O)O)cc2)c1=[Au+]Cl
CC(NC(CCCNC(=N)n1ccn(C)c1=[Au+]Cl)C(=O)O)C(=O)O
CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl
Cn1ccn(C(Cc2ccc(O)c(I)c2)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c1=[Au+]Cl
Cc1ncc(CO)c(Cn2ccn(C)c2=[Au+]Cl)c1O
COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1
Cn1ccn(C(CSCC(N)C(=O)O)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl
Cn1ccn(-c2nc(=O)c3nn[nH]c3[nH]2)c1=[Au+]Cl
COc1[nH]c(-n2ccn(C)c2=[Au+]Cl)nc2ncnc1-2
COc1cc(C(O)Cn2ccn(C)c2=[Au+]Cl)ccc1O
Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(C)(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl
Cn1ccn(C(=N)SCCCSC(=N)N)c1=[Au+]Cl
Cn1ccn(C(Cc2ccc(N)cc2)C(=O)O)c1=[Au+]Cl
CNC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O
Cn1ccn(-c2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1=[Au+]Cl
Cn1ccn(-c2ccn(C3CCC(CO)O3)c(=O)n2)c1=[Au+]Cl
Cn1ccn(C(Cc2nccs2)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2nc(=O)[nH]c3n[nH]cc23)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]c3cc(F)ccc23)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl
COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl
Cn1ccn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1=[Au+]Cl
Cn1ccn(C(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl
COC(=O)C(C)(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl
Cn1ccn(C(=O)CNCCS(=O)(=O)O)c1=[Au+]Cl
Cc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1
Cn1ccn(CC(O)c2cccc(O)c2)c1=[Au+]Cl
CC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O
COc1cc(-n2ccn(C)c2=[Au+]Cl)cc(OC)c1OC
CC(NC(=O)C(CO)n1ccn(C)c1=[Au+]Cl)C(=O)O
Cn1ccn(C(CCS(C)(=N)=O)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(C(=O)O)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl
Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C3OC(C)(C)OC32)c1=[Au+]Cl
COc1cc(OC)cc(-n2ccn(C)c2=[Au+]Cl)c1
Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl
Cn1ccn(C(CCCNC(N)=O)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(CCCNC(=N)N)C(=O)O)c1=[Au+]Cl
CC(=O)NC(CC(=O)n1ccn(C)c1=[Au+]Cl)C(=O)O
Cn1ccn(Cc2cc(O)no2)c1=[Au+]Cl
Cn1ccn(-c2nc(C(=O)O)n[nH]2)c1=[Au+]Cl
Cn1ccn(C(=N)SCCCS(=O)(=O)O)c1=[Au+]Cl
COc1cc(OC)nc(-n2ccn(C)c2=[Au+]Cl)n1
CC(=O)NC(CCCCn1ccn(C)c1=[Au+]Cl)C(=O)O
Cn1ccn(C(=O)CN(CC(=O)O)CC(=O)O)c1=[Au+]Cl
Cn1ccn(C(CO)Cc2c[nH]cn2)c1=[Au+]Cl
Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl
Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2cccc(S(=O)(=O)CCO)c2)c1=[Au+]Cl
Cn1ccn(C(C)(CCC(=O)O)C(=O)O)c1=[Au+]Cl
Cn1ccn(-c2ncnc3c2nc(Br)n3C2OC(CO)C(O)C2O)c1=[Au+]Cl
COC(=O)C(CCCCn1ccn(C)c1=[Au+]Cl)NC(C)=O
COC(=O)C(Cc1c[nH]cn1)n1ccn(C)c1=[Au+]Cl
CC(=O)OCc1cnc(-n2ccn(C)c2=[Au+]Cl)c(C#N)n1
Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl
Cn1ccn(C(CCS(N)(=O)=O)C(=O)O)c1=[Au+]Cl
Cn1ccn(CC(O)C(O)C(O)C(O)CO)c1=[Au+]Cl
Cn1ccn(CCCCC(N)C(=O)O)c1=[Au+]Cl
Cn1ccn(C(CCS(C)=O)C(=O)O)c1=[Au+]Cl
CCCC(NC(=O)C(C)n1ccn(C)c1=[Au+]Cl)C(=O)O
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 90 asymmetric derivatives using available primary amines which are predicted to bind to the Cysteine and at least 2 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.