Submission Details
Molecule(s):
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC
NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1
COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C
O=C(O)C1CCCN1C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O
NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1
O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2
COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C
NC(=O)C1CCCN1C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12
Cc1nnc2ccc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)nn12
Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO
CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2
MAR-TRE-fd17a9b8-14
Duplicate of:
MAR-TRE-f5c2d31c-16
Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C
NC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1
NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1
CNC(=O)c1cc(S(=O)(=O)Nc2cc(C(C)(C)C)on2)cs1
O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1
O=C1CC(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CN1
CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC
N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1
Cc1csc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)n1
Cc1nc(NCC2CCCO2)sc1C(=O)NCCc1c[nH]c2ccccc12
O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S
CC(C)(C)c1cc(NS(=O)(=O)c2csc(C(N)=O)c2)no1
O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1
O=C(NCCNC(=O)C1CCCO1)c1c[nH]c2ccccc12
O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccccc32)SC1=S
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1
O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NCCCO
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O
O=C(COCc1cc(-c2cccs2)on1)Nc1cccc(O)c1
Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1
O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1
OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1
MAR-TRE-fd17a9b8-39
Duplicate of:
MAR-TRE-4b834d9a-82
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1
Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1
O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1
Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1
O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1
O=C(CCCCC1SCC2NC(=O)NC21)NCC1CCCO1
COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC(C)C
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1
MAR-TRE-fd17a9b8-49
Duplicate of:
MAR-TRE-f5c2d31c-70
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC
N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2
COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1
CNC(=O)c1cc(S(=O)(=O)Nc2ccon2)cs1
O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1
Cc1cc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)no1
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1
COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1
CNC(=O)c1cc(S(=O)(=O)Nc2cc(C)on2)cs1
CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC
COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1
CCOC(=O)C1CCN(S(=O)(=O)c2csc(C(=O)NC)c2)CC1
NC(=O)C1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccn1
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1
O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccccn1
Cc1cc(O)nc(Cc2cc(C)c(Cc3nc(C)cc(O)n3)cc2C)n1
Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1
COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1
O=C(NC(CO)C(=O)O)c1cncc(O)c1
MAR-TRE-fd17a9b8-76
Duplicate of:
KEI-TRE-d5e2018a-96
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1
O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2
COc1ccccc1NC(=O)CSc1nc(O)c2cc(I)ccc2n1
O=C(CCCCC1SCC2NC(=O)NC21)NCc1cccnc1
Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1
CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC
COc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)NC(C)C
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1
O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1
NC(=O)c1cc(S(=O)(=O)Nc2ccon2)cs1
Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3
COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1
O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCCCO
CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl
COc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1
COc1ccc(Cl)cc1CNCCOCCO
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C
O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1
COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1
NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1
C(=N/CCCC/N=C/c1ccc[nH]1)\c1ccc[nH]1
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC
Design Rationale:
One of the other “obvious” targets for Covid-10 is PLpro (PDB code 6W9C). This set of 100 molecules from the ChemBridge Express library is predicted to bind at BOTH PLpro and Mpro using the THINK software (https://www.treweren.com).
Other Notes:
SD files of the docked molecules are available for both PLpro and Mpro conformers. A larger selection of molecules is also available.