Submission Details
Molecule(s):
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1
O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2
O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1
MAR-TRE-6a44bbf2-4
Duplicate of:
LON-WEI-8f408cad-2
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1
O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1
MAR-TRE-6a44bbf2-7
Duplicate of:
AAR-POS-d2a4d1df-37
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1
MAR-TRE-6a44bbf2-8
Duplicate of:
AAR-POS-d2a4d1df-34
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1
O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1
MAR-TRE-6a44bbf2-13
Duplicate of:
WAR-XCH-79d12f6e-6
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1
O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
MAR-TRE-6a44bbf2-15
Duplicate of:
AAR-POS-0daf6b7e-6
O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1
O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1
O=C(CCl)Nc1ccc2c(c1)OCCCO2
MAR-TRE-6a44bbf2-18
Duplicate of:
LON-WEI-8f408cad-4
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
O=C(CCl)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1
MAR-TRE-6a44bbf2-20
Duplicate of:
SAD-SAT-65574d3f-8
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1
MAR-TRE-6a44bbf2-21
Duplicate of:
MAK-UNK-7c9d1431-9
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1
MAR-TRE-6a44bbf2-22
Duplicate of:
MAK-UNK-7c9d1431-26
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCl)CC1
Cc1nc(C2(NC(=O)CCl)CCCCC2)no1
MAR-TRE-6a44bbf2-26
Duplicate of:
MAK-UNK-7c9d1431-8
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1C
CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1
MAR-TRE-6a44bbf2-28
Duplicate of:
MAK-UNK-7c9d1431-23
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1
MAR-TRE-6a44bbf2-30
Duplicate of:
AHN-SAT-de2502ba-2
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1
MAR-TRE-6a44bbf2-31
Duplicate of:
MAK-UNK-7c9d1431-5
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
MAR-TRE-6a44bbf2-32
Duplicate of:
ABB-MCD-f8003a30-1
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
MAR-TRE-6a44bbf2-33
Duplicate of:
SAD-SAT-5b1897b2-7
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl
O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1
O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2
MAR-TRE-6a44bbf2-36
Duplicate of:
MAK-UNK-7c9d1431-2
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1
MAR-TRE-6a44bbf2-38
Duplicate of:
MAK-UNK-7c9d1431-1
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1
Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C
Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1
MAR-TRE-6a44bbf2-43
Duplicate of:
AHN-SAT-de2502ba-6
O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1
O=C(CCl)NCCc1cnn(-c2ccccc2)c1
MAR-TRE-6a44bbf2-45
Duplicate of:
MAK-UNK-7c9d1431-30
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl
O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1
MAR-TRE-6a44bbf2-48
Duplicate of:
SAD-SAT-65574d3f-4
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1
MAR-TRE-6a44bbf2-49
Duplicate of:
MAK-UNK-7c9d1431-7
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl
O=C(CCl)Nc1cc2c(cc1Br)OCCO2
MAR-TRE-6a44bbf2-52
Duplicate of:
LON-WEI-8f408cad-3
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1
MAR-TRE-6a44bbf2-53
Duplicate of:
MAK-UNK-7c9d1431-25
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1
MAR-TRE-6a44bbf2-54
Duplicate of:
MAK-UNK-7c9d1431-16
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1
CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1
C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1
MAR-TRE-6a44bbf2-58
Duplicate of:
KAY-MCD-d0fe5261-1
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
O=C(CCl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1
CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2
MAR-TRE-6a44bbf2-61
Duplicate of:
AAR-POS-d2a4d1df-29
O=C(CCl)N1CCN(C(=O)c2ccco2)CC1
C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl
MAR-TRE-6a44bbf2-65
Duplicate of:
MAK-UNK-7c9d1431-11
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1
C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1
O=C(CCl)NCc1ccc(N2CCOCC2)nc1
MAR-TRE-6a44bbf2-68
Duplicate of:
AAR-POS-d2a4d1df-27
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CCl
O=C(CCl)NCc1cnn(-c2ccccc2)c1
C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl
O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1
MAR-TRE-6a44bbf2-73
Duplicate of:
SAD-SAT-65574d3f-2
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1
O=C(CCl)Nc1ccc2c(c1)OCCO2
COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1
COc1cccc(NC(=O)CN(C)C(=O)CCl)c1
COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1
MAR-TRE-6a44bbf2-78
Duplicate of:
MAK-UNK-7c9d1431-13
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
MAR-TRE-6a44bbf2-79
Duplicate of:
MAK-UNK-750cfbcc-3
O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl
C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1
COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1
MAR-TRE-6a44bbf2-83
Duplicate of:
AHN-SAT-de2502ba-13
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1
O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl
MAR-TRE-6a44bbf2-86
Duplicate of:
LON-WEI-120e5cf5-15
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1
MAR-TRE-6a44bbf2-87
Duplicate of:
VIK-SYN-bf9c9ac8-7
O=C(CCl)N1CCN(c2ncccn2)CC1
COc1cc(NC(=O)CCl)cc(OC)c1OC
O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
O=C(CCl)NC[C@@H]1COc2ccccc2O1
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1
CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C
CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl
O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl
CCc1ccccc1NC(=O)CNC(=O)CCl
CSc1ccccc1NC(=O)CN(C)C(=O)CCl
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2
MAR-TRE-6a44bbf2-100
Duplicate of:
AHN-SAT-de2502ba-4
O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
Design Rationale:
ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren.com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules.
Other Notes:
A SD file of the docked coordinates is available.