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PubMed code 34651447

Compile data set for download or QSAR
Found 87 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429360
PNG
(acs.jmedchem.1c00409_ST.31 | cmdc.202100576, 4a | ...)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H16B2N4O10/c27-19(11-5-13(21(29)30)9-17(7-11)25(33)34)23-15-1-2-16(4-3-15)24-20(28)12-6-14(22(31)32)10-18(8-12)26(35)36/h1-10,29-32H,(H,23,27)(H,24,28)
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22n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496899
PNG
(TG-0204998 | cmdc.202100576, 5f)
Show SMILES COC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)NC(=O)C(C)(C)C
Show InChI InChI=1S/C33H49N5O8/c1-20(2)17-25(29(41)36-24(13-14-26(39)45-7)18-23-15-16-34-28(23)40)37-30(42)27(21(3)35-31(43)33(4,5)6)38-32(44)46-19-22-11-9-8-10-12-22/h8-14,20-21,23-25,27H,15-19H2,1-7H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)(H,38,44)/b14-13+/t21?,23-,24+,25-,27-/m0/s1
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38n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496895
PNG
(TG-0203770 | cmdc.202100576, 5b)
Show SMILES CCOC(=O)\C=C\[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m1/s1
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58n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496898
PNG
(TG-0205486 | cmdc.202100576, 5e)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OC1CC1
Show InChI InChI=1S/C34H50N4O8/c1-21(2)18-27(31(41)36-25(19-24-16-17-35-30(24)40)12-15-28(39)45-26-13-14-26)37-32(42)29(22(3)46-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-12,15,21-22,24-27,29H,13-14,16-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b15-12+/t22?,24-,25+,27-,29-/m0/s1
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99n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11231
PNG
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1
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660n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11230
PNG
(AG7088 analogue 2d | CHEMBL277716 | N-[(benzyloxy)...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
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2.26E+3n/a 8.50E+4n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496893
PNG
(FL-172 | cmdc.202100576, 4d)
Show SMILES OB(O)c1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C7H7BO5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9,12-13H,(H,10,11)
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3.50E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496892
PNG
(FL-171 | cmdc.202100576, 4c)
Show SMILES Nc1cc(cc(c1)C(=O)OCc1cccc(c1)B(O)O)B(O)O
Show InChI InChI=1S/C14H15B2NO6/c17-13-6-10(5-12(7-13)16(21)22)14(18)23-8-9-2-1-3-11(4-9)15(19)20/h1-7,19-22H,8,17H2
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3.50E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448319
PNG
(GC-376 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1
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4.40E+3n/a 4.40E+4n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496872
PNG
(FL-078 | cmdc.202100576, 4b)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1ccc(OC(=O)c2cc(cc(c2)[N+]([O-])=O)B(O)O)cc1
Show InChI InChI=1S/C20H14B2N2O12/c25-19(11-5-13(21(27)28)9-15(7-11)23(31)32)35-17-1-2-18(4-3-17)36-20(26)12-6-14(22(29)30)10-16(8-12)24(33)34/h1-10,27-30H
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6.70E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496894
PNG
(FL-107 | cmdc.202100576, 4e)
Show SMILES OB(O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Oc1c(Cl)cc(Cl)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H7BCl2N2O8/c15-8-4-10(16)12(11(5-8)18(24)25)26-13(19)6-1-7(14(20)21)3-9(2-6)17(22)23/h1-5,20-21H
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6.90E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496959
PNG
(cmdc.202100576, 23b)
Show SMILES O=C(N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NC1CCCCC1)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H44N4O6/c38-29(33(42)35-24-14-5-2-6-15-24)25(19-23-13-9-17-34-30(23)39)36-31(40)26(18-21-10-3-1-4-11-21)37-32(41)28-20-22-12-7-8-16-27(22)43-28/h7-8,12,16,20-21,23-26H,1-6,9-11,13-15,17-19H2,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t23-,25-,26-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496960
PNG
(cmdc.202100576, 23c)
Show SMILES O=C(N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C34H35N5O5/c40-30(34(44)36-21-23-12-5-2-6-13-23)27(20-25-15-9-17-35-31(25)41)38-32(42)28(18-22-10-3-1-4-11-22)39-33(43)29-19-24-14-7-8-16-26(24)37-29/h1-8,10-14,16,19,25,27-28,37H,9,15,17-18,20-21H2,(H,35,41)(H,36,44)(H,38,42)(H,39,43)/t25-,27-,28-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496961
PNG
(cmdc.202100576, 23d)
Show SMILES O=C(N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
Show InChI InChI=1S/C34H34N6O5/c41-30(34(45)37-20-23-12-5-2-6-13-23)27(19-24-14-9-17-35-31(24)42)39-32(43)28(18-22-10-3-1-4-11-22)40-33(44)29-21-36-25-15-7-8-16-26(25)38-29/h1-8,10-13,15-16,21,24,27-28H,9,14,17-20H2,(H,35,42)(H,37,45)(H,39,43)(H,40,44)/t24-,27-,28-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496962
PNG
(cmdc.202100576, 23e)
Show SMILES O=C(N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C34H41N5O5/c40-30(34(44)36-21-23-12-5-2-6-13-23)27(20-25-15-9-17-35-31(25)41)38-32(42)28(18-22-10-3-1-4-11-22)39-33(43)29-19-24-14-7-8-16-26(24)37-29/h2,5-8,12-14,16,19,22,25,27-28,37H,1,3-4,9-11,15,17-18,20-21H2,(H,35,41)(H,36,44)(H,38,42)(H,39,43)/t25-,27-,28-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM420298
PNG
(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496963
PNG
(cmdc.202100576, 23f)
Show SMILES O=C(N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1
Show InChI InChI=1S/C34H40N6O5/c41-30(34(45)37-20-23-12-5-2-6-13-23)27(19-24-14-9-17-35-31(24)42)39-32(43)28(18-22-10-3-1-4-11-22)40-33(44)29-21-36-25-15-7-8-16-26(25)38-29/h2,5-8,12-13,15-16,21-22,24,27-28H,1,3-4,9-11,14,17-20H2,(H,35,42)(H,37,45)(H,39,43)(H,40,44)/t24-,27-,28-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496954
PNG
(cmdc.202100576, 22b)
Show SMILES CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccc(OCN2CCOCC2)cc1
Show InChI InChI=1S/C47H62N6O9/c1-47(2,3)52-45(58)41(54)38(28-35-20-21-48-42(35)55)49-43(56)39(26-31-10-5-4-6-11-31)50-44(57)40(27-34-14-9-13-33-12-7-8-15-37(33)34)51-46(59)61-29-32-16-18-36(19-17-32)62-30-53-22-24-60-25-23-53/h7-9,12-19,31,35,38-40H,4-6,10-11,20-30H2,1-3H3,(H,48,55)(H,49,56)(H,50,57)(H,51,59)(H,52,58)/t35-,38-,39-,40-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496955
PNG
(cmdc.202100576, 22c)
Show SMILES COC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C30H45N5O8/c1-17(2)14-23(27(38)33-22(15-21-12-13-31-26(21)37)25(36)29(40)32-18(3)4)34-28(39)24(19(5)42-6)35-30(41)43-16-20-10-8-7-9-11-20/h7-11,17-19,21-24H,12-16H2,1-6H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19?,21-,22-,23-,24-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496958
PNG
(cmdc.202100576, 22f)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CN1CCC(F)CC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C33H49FN6O7/c1-20(2)16-26(30(43)37-25(17-23-10-13-35-29(23)42)28(41)32(45)36-21(3)4)38-31(44)27(18-40-14-11-24(34)12-15-40)39-33(46)47-19-22-8-6-5-7-9-22/h5-9,20-21,23-27H,10-19H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,39,46)/t23-,25-,26-,27-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496956
PNG
(cmdc.202100576, 22d)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CN(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)(C)C
Show InChI InChI=1S/C31H48N6O7/c1-19(2)15-23(34-28(41)24(17-37(6)7)35-30(43)44-18-20-11-9-8-10-12-20)27(40)33-22(16-21-13-14-32-26(21)39)25(38)29(42)36-31(3,4)5/h8-12,19,21-24H,13-18H2,1-7H3,(H,32,39)(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496957
PNG
(cmdc.202100576, 22e)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CN1CCOCC1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C32H48N6O8/c1-20(2)16-25(29(41)35-24(17-23-10-11-33-28(23)40)27(39)31(43)34-21(3)4)36-30(42)26(18-38-12-14-45-15-13-38)37-32(44)46-19-22-8-6-5-7-9-22/h5-9,20-21,23-26H,10-19H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,37,44)/t23-,24-,25-,26-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423414
PNG
(WO2005113580-Ex-08 | cmdc.202100576, 24c)
Show SMILES CCCC[C@H](NC(=O)c1cc2c(OC)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-3-4-6-17(23(32)28-18(20(30)13-29)11-14-9-10-25-22(14)31)27-24(33)19-12-15-16(26-19)7-5-8-21(15)34-2/h5,7-8,12,14,17-18,26,29H,3-4,6,9-11,13H2,1-2H3,(H,25,31)(H,27,33)(H,28,32)/t14-,17-,18-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423465
PNG
(WO2006061714, P38.8 | WO2006061714-ID-10 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423420
PNG
(WO2005113580-Ex-16 | cmdc.202100576, 24b)
Show SMILES CC(C)(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C24H32N4O5/c1-24(2,3)12-19(28-22(32)18-10-14-6-4-5-7-16(14)26-18)23(33)27-17(20(30)13-29)11-15-8-9-25-21(15)31/h4-7,10,15,17,19,26,29H,8-9,11-13H2,1-3H3,(H,25,31)(H,27,33)(H,28,32)/t15-,17-,19-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423464
PNG
(WO2006061714, P38.7 | WO2006061714-ID-09 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C21H27N5O4/c1-12(2)9-17(20(29)23-14(11-27)10-13-7-8-22-19(13)28)26-21(30)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-14,17H,7-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)(H,26,30)/t13-,14-,17-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496939
PNG
(cmdc.202100576, 18b)
Show SMILES O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18?,19-,21-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496939
PNG
(cmdc.202100576, 18b)
Show SMILES O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18?,19-,21-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496940
PNG
(cmdc.202100576, 18c)
Show SMILES CC(C)[C@H](NC(=O)c1cncc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=C)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C28H34FN5O4/c1-17(2)25(34-27(37)21-12-22(29)15-30-14-21)28(38)33-24(11-19-7-5-4-6-8-19)18(3)32-23(16-35)13-20-9-10-31-26(20)36/h4-8,12,14-17,20,23-25,32H,3,9-11,13H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/t20?,23-,24-,25-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423411
PNG
(WO2005113580-Ex-05 | cmdc.202100576, 6c)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C23H30N4O5/c1-13(2)9-18(27-23(32)19-10-14-5-3-4-6-16(14)25-19)22(31)26-17(20(29)12-28)11-15-7-8-24-21(15)30/h3-6,10,13,15,17-18,25,28H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32)/t15-,17-,18-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496927
PNG
(GC373 | cmdc.202100576, 14b)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m1/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423469
PNG
(WO2006061714, P39.4 | WO2006061714-ID-14 | cmdc.20...)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C=O
Show InChI InChI=1S/C23H32N4O5/c1-14(2)11-18(22(30)24-15(13-28)9-10-21(29)27(3)4)26-23(31)19-12-16-17(25-19)7-6-8-20(16)32-5/h6-8,12-15,18,25H,9-11H2,1-5H3,(H,24,30)(H,26,31)/t15-,18-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496941
PNG
(cmdc.202100576, 18d)
Show SMILES CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21?,22-,24-,26-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423410
PNG
(WO2005113580-Ex-03 | cmdc.202100576, 6d)
Show SMILES COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
Show InChI InChI=1S/C25H34N4O6/c1-14(2)10-19(29-25(33)20-12-16-17(27-20)6-5-7-22(16)35-4)24(32)28-18(21(30)13-34-3)11-15-8-9-26-23(15)31/h5-7,12,14-15,18-19,27H,8-11,13H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t15-,18-,19-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496941
PNG
(cmdc.202100576, 18d)
Show SMILES CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21?,22-,24-,26-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496942
PNG
(cmdc.202100576, 18e)
Show SMILES O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H25N3O6/c28-13-18(11-17-8-9-25-22(17)29)26-24(31)19(10-15-4-2-1-3-5-15)27-23(30)16-6-7-20-21(12-16)33-14-32-20/h1-7,12-13,17-19H,8-11,14H2,(H,25,29)(H,26,31)(H,27,30)/t17?,18-,19-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423431
PNG
(WO2005113580-Ex-29 | cmdc.202100576, 6d)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C25H34N4O6/c1-14(2)10-20(24(33)28-18(21(31)13-30)11-15-8-9-26-23(15)32)29(3)25(34)19-12-16-17(27-19)6-5-7-22(16)35-4/h5-7,12,14-15,18,20,27,30H,8-11,13H2,1-4H3,(H,26,32)(H,28,33)/t15-,18-,20-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496942
PNG
(cmdc.202100576, 18e)
Show SMILES O=C[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H25N3O6/c28-13-18(11-17-8-9-25-22(17)29)26-24(31)19(10-15-4-2-1-3-5-15)27-23(30)16-6-7-20-21(12-16)33-14-32-20/h1-7,12-13,17-19H,8-11,14H2,(H,25,29)(H,26,31)(H,27,30)/t17?,18-,19-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423426
PNG
(WO2005113580-Ex-23 | cmdc.202100576, 6e)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C27H30N4O6/c1-37-24-9-5-8-19-18(24)14-22(29-19)27(36)31-21(12-16-6-3-2-4-7-16)26(35)30-20(23(33)15-32)13-17-10-11-28-25(17)34/h2-9,14,17,20-21,29,32H,10-13,15H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t17-,20-,21-/m0/s1
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n/an/a 103n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423426
PNG
(WO2005113580-Ex-23 | cmdc.202100576, 6e)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO
Show InChI InChI=1S/C27H30N4O6/c1-37-24-9-5-8-19-18(24)14-22(29-19)27(36)31-21(12-16-6-3-2-4-7-16)26(35)30-20(23(33)15-32)13-17-10-11-28-25(17)34/h2-9,14,17,20-21,29,32H,10-13,15H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t17-,20-,21-/m0/s1
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n/an/a 103n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496943
PNG
(cmdc.202100576, 18f)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-7-20-17(11-18)13-22(29-20)25(34)30-21(10-15-4-2-1-3-5-15)24(33)28-19(14-31)12-16-8-9-27-23(16)32/h1-7,11,13-14,16,19,21,29H,8-10,12H2,(H,27,32)(H,28,33)(H,30,34)/t16?,19-,21-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM423435
PNG
(WO2005113580-Ex-37 | cmdc.202100576, 24e)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)C1CC1
Show InChI InChI=1S/C28H36N4O7/c1-15(2)11-21(32-27(36)22-13-18-19(30-22)5-4-6-24(18)38-3)26(35)31-20(12-17-9-10-29-25(17)34)23(33)14-39-28(37)16-7-8-16/h4-6,13,15-17,20-21,30H,7-12,14H2,1-3H3,(H,29,34)(H,31,35)(H,32,36)/t17-,20-,21-/m0/s1
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n/an/a 162n/an/an/an/an/an/a



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Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496930
PNG
(cmdc.202100576, 14e)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26?,27-,29-,30+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496949
PNG
(GC868 | cmdc.202100576, 20b | cmdc.202100576, 20e)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(O)(=O)=O
Show InChI InChI=1S/C24H42N4O10S/c1-14(2)12-17(20(30)26-18(21(31)39(34,35)36)13-15-6-9-25-19(15)29)27-22(32)37-16-7-10-28(11-8-16)23(33)38-24(3,4)5/h14-18,21,31H,6-13H2,1-5H3,(H,25,29)(H,26,30)(H,27,32)(H,34,35,36)/t15-,17-,18-,21?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM496928
PNG
(GC376 | cmdc.202100576, 14c)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496950
PNG
(GC867 | cmdc.202100576, 20c)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)S(C)(=O)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(O)(=O)=O
Show InChI InChI=1S/C20H36N4O10S2/c1-12(2)10-15(23-20(28)34-14-5-8-24(9-6-14)35(3,29)30)18(26)22-16(19(27)36(31,32)33)11-13-4-7-21-17(13)25/h12-16,19,27H,4-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,28)(H,31,32,33)/t13-,15-,16-,19?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496951
PNG
(GC861 | cmdc.202100576, 20d)
Show SMILES CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(O)(=O)=O
Show InChI InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27?/m0/s1
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n/an/a 600n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496949
PNG
(GC868 | cmdc.202100576, 20b | cmdc.202100576, 20e)
Show SMILES CC(C)C[C@H](NC(=O)OC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(O)(=O)=O
Show InChI InChI=1S/C24H42N4O10S/c1-14(2)12-17(20(30)26-18(21(31)39(34,35)36)13-15-6-9-25-19(15)29)27-22(32)37-16-7-10-28(11-8-16)23(33)38-24(3,4)5/h14-18,21,31H,6-13H2,1-5H3,(H,25,29)(H,26,30)(H,27,32)(H,34,35,36)/t15-,17-,18-,21?/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Middle East respiratory syndrome-related coronavir...)
BDBM496953
PNG
(GC833 | cmdc.202100576, 20f)
Show SMILES CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(O)(=O)=O
Show InChI InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21?/m0/s1
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n/an/a 700n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496944
PNG
(cmdc.202100576, 19b)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N([C@H](C(=O)NCc1ccccc1)c1ccc(Cl)c(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H30ClFN6O3/c1-21(2)32(43)37-24-13-15-25(16-14-24)41(30(42)20-40-29-11-7-6-10-28(29)38-39-40)31(23-12-17-26(34)27(35)18-23)33(44)36-19-22-8-4-3-5-9-22/h3-18,21,31H,19-20H2,1-2H3,(H,36,44)(H,37,43)/t31-/m0/s1
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496931
PNG
(cmdc.202100576, 14f)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C38H47N5O7/c1-23(2)19-31(35(46)41-30(21-28-17-18-39-34(28)45)33(44)37(48)40-24(3)4)42-36(47)32(43-38(49)50-22-25-11-6-5-7-12-25)20-27-15-10-14-26-13-8-9-16-29(26)27/h5-16,23-24,28,30-32H,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,43,49)/t28?,30-,31-,32+/m1/s1
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n/an/a 810n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496906
PNG
(cmdc.202100576, 7b)
Show SMILES ClC(Cl)=C(Cl)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(Cl)=C(Cl)Cl)cc1Cl
Show InChI InChI=1S/C18H7Cl7O6S/c19-11-7-9(31-18(27)14(21)16(24)25)3-6-12(11)32(28,29)10-4-1-8(2-5-10)30-17(26)13(20)15(22)23/h1-7H
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n/an/a 900n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496945
PNG
(cmdc.202100576, 19c)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N([C@H](C(=O)NCc1ccccc1)c1ccc(O)cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H32N6O4/c1-22(2)32(42)35-25-14-16-26(17-15-25)39(30(41)21-38-29-11-7-6-10-28(29)36-37-38)31(24-12-18-27(40)19-13-24)33(43)34-20-23-8-4-3-5-9-23/h3-19,22,31,40H,20-21H2,1-2H3,(H,34,43)(H,35,42)/t31-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496934
PNG
(acs.jmedchem.1c00409_ST.249 | cmdc.202100576, 17b)
Show SMILES Cc1ccc(SSc2nccs2)cc1
Show InChI InChI=1S/C10H9NS3/c1-8-2-4-9(5-3-8)13-14-10-11-6-7-12-10/h2-7H,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496946
PNG
(cmdc.202100576, 19d)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)N([C@H](C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C33H31FN6O3/c1-22(2)32(42)36-26-15-17-27(18-16-26)40(30(41)21-39-29-14-7-6-13-28(29)37-38-39)31(24-11-8-12-25(34)19-24)33(43)35-20-23-9-4-3-5-10-23/h3-19,22,31H,20-21H2,1-2H3,(H,35,43)(H,36,42)/t31-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496947
PNG
(cmdc.202100576, 19e)
Show SMILES CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1
Show InChI InChI=1S/C26H31N5O2/c1-26(2,3)19-10-12-21(13-11-19)31(25(33)22-16-28-17-29-22)23(18-7-6-14-27-15-18)24(32)30-20-8-4-5-9-20/h6-7,10-17,20,23H,4-5,8-9H2,1-3H3,(H,28,29)(H,30,32)/t23-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496935
PNG
(acs.jmedchem.1c00409_ST.284 | cmdc.202100576, 17c)
Show SMILES CC(=O)Nc1cnc(SSc2ccccc2[N+]([O-])=O)s1
Show InChI InChI=1S/C11H9N3O3S3/c1-7(15)13-10-6-12-11(18-10)20-19-9-5-3-2-4-8(9)14(16)17/h2-6H,1H3,(H,13,15)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496937
PNG
(cmdc.202100576, 17e)
Show SMILES COC(=O)c1c[nH]c(SSc2ccccc2[N+]([O-])=O)n1
Show InChI InChI=1S/C11H9N3O4S2/c1-18-10(15)7-6-12-11(13-7)20-19-9-5-3-2-4-8(9)14(16)17/h2-6H,1H3,(H,12,13)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496936
PNG
(acs.jmedchem.1c00409_ST.295 | cmdc.202100576, 17d)
Show SMILES [O-][N+](=O)c1ccccc1SSc1nccs1
Show InChI InChI=1S/C9H6N2O2S3/c12-11(13)7-3-1-2-4-8(7)15-16-9-10-5-6-14-9/h1-6H
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n/an/a 2.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496948
PNG
(cmdc.202100576, 19f)
Show SMILES O=C(Cn1nnc2ccccc12)N([C@H](C(=O)NCc1ccccc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1
Show InChI InChI=1S/C31H28N6O3S/c38-28(19-36-27-9-5-4-8-26(27)34-35-36)37(25-14-12-24(13-15-25)33-30(39)22-10-11-22)29(23-16-17-41-20-23)31(40)32-18-21-6-2-1-3-7-21/h1-9,12-17,20,22,29H,10-11,18-19H2,(H,32,40)(H,33,39)/t29-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496938
PNG
(acs.jmedchem.1c00409_ST.301 | cmdc.202100576, 17f)
Show SMILES Fc1ccc(SSc2nccs2)cc1
Show InChI InChI=1S/C9H6FNS3/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H
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n/an/a 2.20E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM442803
PNG
(WO2006061714, P38.5 | cmdc.202100576, 10f)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(C)=O
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n/an/a 2.30E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496907
PNG
(cmdc.202100576, 7c)
Show SMILES FC(F)(F)c1nnc(SC(=O)C2CCC(O2)C#Cc2ccccc2)[nH]1
Show InChI InChI=1S/C16H12F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,11-12H,8-9H2,(H,20,21,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496927
PNG
(GC373 | cmdc.202100576, 14b)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C=O
Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496928
PNG
(GC376 | cmdc.202100576, 14c)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496929
PNG
(GC375 | cmdc.202100576, 14d)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(=O)C(=O)NC(C)C
Show InChI InChI=1S/C25H36N4O6/c1-15(2)12-20(29-25(34)35-14-17-8-6-5-7-9-17)23(32)28-19(13-18-10-11-26-22(18)31)21(30)24(33)27-16(3)4/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t18?,19-,20-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496908
PNG
(acs.jmedchem.1c00409_ST.371 | cmdc.202100576, 7d)
Show SMILES Cc1noc(NC(=O)c2ccc(s2)-c2cc(nn2C)C(F)(F)F)c1[N+]([O-])=O
Show InChI InChI=1S/C14H10F3N5O4S/c1-6-11(22(24)25)13(26-20-6)18-12(23)9-4-3-8(27-9)7-5-10(14(15,16)17)19-21(7)2/h3-5H,1-2H3,(H,18,23)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11294
PNG
(5-[(4-chlorobenzene)sulfonyl]pyrimidine-2,4-diamin...)
Show SMILES Nc1ncc(c(N)n1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4O2S/c11-6-1-3-7(4-2-6)18(16,17)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM419120
PNG
(acs.jmedchem.1c00409_ST.487 | cmdc.202100576, 8d(N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
Please point to the patents.


ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11306
PNG
(Compound 2 analog 17 | N-[3-(5-tert-butyl-2-methyl...)
Show SMILES Cc1oc(cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1)C(C)(C)C
Show InChI InChI=1S/C16H19N3O3S2/c1-10-11(8-13(22-10)16(2,3)4)12-9-14(18-17-12)19-24(20,21)15-6-5-7-23-15/h5-9H,1-4H3,(H2,17,18,19)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496911
PNG
(acs.jmedchem.1c00409_ST.521 | cmdc.202100576, 8b(N...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C
Show InChI InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496933
PNG
(cmdc.202100576, 16c)
Show SMILES CC(C)C[C@@H]1[C@@H](CC(=O)OCc2ccccc2)Cc2cn(CCCNC(=O)CC[C@H](NC1=O)C=O)nn2
Show InChI InChI=1S/C27H37N5O5/c1-19(2)13-24-21(15-26(35)37-18-20-7-4-3-5-8-20)14-23-16-32(31-30-23)12-6-11-28-25(34)10-9-22(17-33)29-27(24)36/h3-5,7-8,16-17,19,21-22,24H,6,9-15,18H2,1-2H3,(H,28,34)(H,29,36)/t21-,22+,24-/m1/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496922
PNG
(cmdc.202100576, 13b)
Show SMILES CC1CCN(CC1)C(=O)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C26H24N2O3/c1-17-10-12-27(13-11-17)25(30)21-8-9-23-22(15-21)24(29)26(31)28(23)16-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-15,17H,10-13,16H2,1H3
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n/an/a 1.97E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM11243
PNG
(AG7088 | CHEMBL20210 | cmdc.202100576, 24f | ethyl...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496923
PNG
(cmdc.202100576, 13c)
Show SMILES O=C(N1CCCC1)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H18N2O3/c23-18-16-12-15(19(24)21-10-4-5-11-21)8-9-17(16)22(20(18)25)13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2
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n/an/a 2.29E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429267
PNG
(cmdc.202100576, 12b | jm5b01461, Compound 85)
Show SMILES C[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m1/s1
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n/an/a 2.41E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496919
PNG
(Quercetin-3-O-arabinoglucoside | cmdc.202100576, 1...)
Show SMILES O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
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n/an/a 3.16E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496924
PNG
(cmdc.202100576, 13d)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H14N2O4/c1-15-11-3-2-9(8-10(11)12(17)14(15)19)13(18)16-4-6-20-7-5-16/h2-3,8H,4-7H2,1H3
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n/an/a 3.64E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



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ChemMedChem (2021)

More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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n/an/a 4.15E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496920
PNG
(cmdc.202100576, 12d | quercetin-3-O-d-glucopyranos...)
Show SMILES OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17-,18-,21?/m1/s1
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n/an/a 4.97E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429266
PNG
(cmdc.202100576, 12e | jm5b01461, Compound 84)
Show SMILES OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
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n/an/a 5.05E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496925
PNG
(cmdc.202100576, 13e)
Show SMILES O=C(N1CCCC1)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C24H20N2O3/c27-22-20-14-19(23(28)25-11-3-4-12-25)9-10-21(20)26(24(22)29)15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-10,13-14H,3-4,11-12,15H2
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n/an/a 7.04E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496932
PNG
(cmdc.202100576, 15)
Show SMILES OC1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
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n/an/a 7.30E+4n/an/an/an/an/an/a



Experimental Drug Development Centre



Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM496926
PNG
(cmdc.202100576, 13f)
Show SMILES O=C(N1CCCCC1)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C25H22N2O3/c28-23-21-15-20(24(29)26-12-4-1-5-13-26)10-11-22(21)27(25(23)30)16-17-8-9-18-6-2-3-7-19(18)14-17/h2-3,6-11,14-15H,1,4-5,12-13,16H2
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n/an/a 8.78E+4n/an/an/an/an/an/a



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Assay Description
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ChemMedChem (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%