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PubMed code 34860011

Compile data set for download or QSAR
Found 49 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
Cathepsin B


(Homo sapiens (Human))
BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/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/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM509972
PNG
(Advanced SARS-CoV-2 Inhibitor 6e | acs.jmedchem.1c...)
Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18-,19-,20?,21-/m0/s1
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n/an/a<0.5n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM509973
PNG
(Advanced SARS-CoV-2 Inhibitor 6j | acs.jmedchem.1c...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C21H33F2N3O5/c1-13(2)9-17(19(29)25-16(11-27)10-15-5-8-24-18(15)28)26-20(30)31-12-14-3-6-21(22,23)7-4-14/h11,13-17H,3-10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-/m0/s1
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n/an/a<0.5n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
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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n/an/a 0.560n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
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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n/an/a 0.990n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM429100
PNG
(MPI8 | jm5b01461, Compound 45)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
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 5n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509973
PNG
(Advanced SARS-CoV-2 Inhibitor 6j | acs.jmedchem.1c...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C21H33F2N3O5/c1-13(2)9-17(19(29)25-16(11-27)10-15-5-8-24-18(15)28)26-20(30)31-12-14-3-6-21(22,23)7-4-14/h11,13-17H,3-10,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t15-,16-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/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/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509972
PNG
(Advanced SARS-CoV-2 Inhibitor 6e | acs.jmedchem.1c...)
Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18-,19-,20?,21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (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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n/an/a 33n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509983
PNG
(Jun9-57-3R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)-c1ccccc1)c1cnccn1)c1ccccc1
Show InChI InChI=1S/C28H25ClN4O2/c1-20(21-8-4-2-5-9-21)32-28(35)27(25-19-30-16-17-31-25)33(26(34)18-29)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,19-20,27H,18H2,1H3,(H,32,35)/t20-,27+/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510003
PNG
(Jun9-89-4R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)C(Cl)(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24Br2ClN3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26+/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Calpain1


(Homo sapiens (Human))
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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n/an/a 74n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509997
PNG
(Jun9-89-2R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)C(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccc(Br)cc1
Show InChI InChI=1S/C29H24Br3N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510005
PNG
(Jun9-88-6R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)C(Br)(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24Br3N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM429100
PNG
(MPI8 | jm5b01461, Compound 45)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509981
PNG
(Jun9-59-1)
Show SMILES C[C@H](NC(=O)C(N(C(=O)CCl)c1ccc(cc1)-c1ccccc1)c1cnccn1)c1ccccc1
Show InChI InChI=1S/C28H25ClN4O2/c1-20(21-8-4-2-5-9-21)32-28(35)27(25-19-30-16-17-31-25)33(26(34)18-29)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,19-20,27H,18H2,1H3,(H,32,35)/t20-,27?/m0/s1
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n/an/a 120n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
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 146n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509980
PNG
(Jun9-54-1)
Show SMILES C[C@H](NC(=O)C(N(C(=O)CCl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28?/m0/s1
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n/an/a 170n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM429100
PNG
(MPI8 | jm5b01461, Compound 45)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509985
PNG
(Jun9-57-2)
Show SMILES ClCC(=O)N(C(C(=O)NC1CC1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H22ClN3O2/c25-15-22(29)28(21-12-8-18(9-13-21)17-5-2-1-3-6-17)23(19-7-4-14-26-16-19)24(30)27-20-10-11-20/h1-9,12-14,16,20,23H,10-11,15H2,(H,27,30)
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n/an/a 220n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM429100
PNG
(MPI8 | jm5b01461, Compound 45)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509993
PNG
(Jun9-90-3R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccc(Br)cc1
Show InChI InChI=1S/C29H24BrCl2N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26+/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509986
PNG
(Jun9-55-1)
Show SMILES ClCC(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H26ClN3O2/c27-17-24(31)30(23-14-12-20(13-15-23)19-7-2-1-3-8-19)25(21-9-6-16-28-18-21)26(32)29-22-10-4-5-11-22/h1-3,6-9,12-16,18,22,25H,4-5,10-11,17H2,(H,29,32)
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n/an/a 300n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509982
PNG
(Jun9-55-2)
Show SMILES ClCC(=O)N(C(C(=O)NC1CCCCC1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H28ClN3O2/c28-18-25(32)31(24-15-13-21(14-16-24)20-8-3-1-4-9-20)26(22-10-7-17-29-19-22)27(33)30-23-11-5-2-6-12-23/h1,3-4,7-10,13-17,19,23,26H,2,5-6,11-12,18H2,(H,30,33)
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n/an/a 330n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509991
PNG
(Jun9-62-2R)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H25Cl2N3O2/c1-20(21-9-4-2-5-10-21)33-28(35)26(24-13-8-18-32-19-24)34(29(36)27(30)31)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26-27H,1H3,(H,33,35)/t20-,26+/m0/s1
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n/an/a 430n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509995
PNG
(Jun9-90-4R)
Show SMILES C[C@@H](CCc1ccccc1)NC(=O)[C@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H29Cl2N3O2/c1-22(14-15-23-9-4-2-5-10-23)35-30(37)28(26-13-8-20-34-21-26)36(31(38)29(32)33)27-18-16-25(17-19-27)24-11-6-3-7-12-24/h2-13,16-22,28-29H,14-15H2,1H3,(H,35,37)/t22-,28+/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509984
PNG
(Jun9-57-3S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)CCl)c1ccc(cc1)-n1cccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C27H25ClN4O2/c1-20(21-8-3-2-4-9-21)30-27(34)26(22-10-7-15-29-19-22)32(25(33)18-28)24-13-11-23(12-14-24)31-16-5-6-17-31/h2-17,19-20,26H,18H2,1H3,(H,30,34)/t20-,26-/m0/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509979
PNG
(Jun9-62-1)
Show SMILES CC#CC(=O)N(C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510002
PNG
(Jun9-89-3)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C(Cl)(Cl)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24BrCl2N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
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 1.30E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509998
PNG
(Jun9-89-2S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)C(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccc(Br)cc1
Show InChI InChI=1S/C29H24Br3N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26-/m0/s1
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n/an/a 2.44E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509989
PNG
(Jun10-38-2)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C(Cl)=C)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C30H26ClN3O2/c1-21(31)30(36)34(27-17-15-25(16-18-27)24-12-7-4-8-13-24)28(26-14-9-19-32-20-26)29(35)33-22(2)23-10-5-3-6-11-23/h3-20,22,28H,1H2,2H3,(H,33,35)/t22-,28?/m0/s1
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n/an/a 4.22E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510006
PNG
(Jun9-88-6S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)C(Br)(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24Br3N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26-/m0/s1
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n/an/a 7.16E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510004
PNG
(Jun9-89-4S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)C(Cl)(Br)Br)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24Br2ClN3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26-/m0/s1
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n/an/a 9.04E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509990
PNG
(Jun9-77-1)
Show SMILES C[C@H](Cl)C(=O)N(C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C30H28ClN3O2/c1-21(31)30(36)34(27-17-15-25(16-18-27)24-12-7-4-8-13-24)28(26-14-9-19-32-20-26)29(35)33-22(2)23-10-5-3-6-11-23/h3-22,28H,1-2H3,(H,33,35)/t21-,22-,28?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509996
PNG
(Jun9-90-4S)
Show SMILES C[C@@H](CCc1ccccc1)NC(=O)[C@@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H29Cl2N3O2/c1-22(14-15-23-9-4-2-5-10-23)35-30(37)28(26-13-8-20-34-21-26)36(31(38)29(32)33)27-18-16-25(17-19-27)24-11-6-3-7-12-24/h2-13,16-22,28-29H,14-15H2,1H3,(H,35,37)/t22-,28-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509994
PNG
(Jun9-90-3S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccc(Br)cc1
Show InChI InChI=1S/C29H24BrCl2N3O2/c1-19(20-9-13-24(30)14-10-20)34-28(36)26(23-8-5-17-33-18-23)35(29(37)27(31)32)25-15-11-22(12-16-25)21-6-3-2-4-7-21/h2-19,26-27H,1H3,(H,34,36)/t19-,26-/m0/s1
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The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510001
PNG
(Jun9-77-2)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C(F)(F)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24ClF2N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509975
PNG
(Jun9-61-1)
Show SMILES C[C@H](NC(=O)C(N(C(=O)CN=[N+]=[N-])c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H26N6O2/c1-21(22-9-4-2-5-10-22)33-29(37)28(25-13-8-18-31-19-25)35(27(36)20-32-34-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-19,21,28H,20H2,1H3,(H,33,37)/t21-,28?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM510000
PNG
(Jun9-72-4)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C(Cl)(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H24Cl3N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509999
PNG
(Jun9-76-4)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C(C)(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C30H27Cl2N3O2/c1-21(22-10-5-3-6-11-22)34-28(36)27(25-14-9-19-33-20-25)35(29(37)30(2,31)32)26-17-15-24(16-18-26)23-12-7-4-8-13-23/h3-21,27H,1-2H3,(H,34,36)/t21-,27?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509978
PNG
(Jun9-51-3)
Show SMILES C[C@H](NC(=O)C(N(C(=O)C=C)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509987
PNG
(Jun9-72-3)
Show SMILES CCOC(=O)\C=C\C(=O)N(C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H31N3O4/c1-3-40-31(38)21-20-30(37)36(29-18-16-27(17-19-29)26-13-8-5-9-14-26)32(28-15-10-22-34-23-28)33(39)35-24(2)25-11-6-4-7-12-25/h4-24,32H,3H2,1-2H3,(H,35,39)/b21-20+/t24-,32?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509976
PNG
(Jun9-61-4)
Show SMILES C[C@H](NC(=O)C(N(C(=O)CF)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H26FN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509977
PNG
(Jun10-15-2)
Show SMILES C=CC(=O)N(C(C(=O)NCc1ccccc1)c1cccnc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H25N3O2/c1-2-27(33)32(26-17-15-24(16-18-26)23-12-7-4-8-13-23)28(25-14-9-19-30-21-25)29(34)31-20-22-10-5-3-6-11-22/h2-19,21,28H,1,20H2,(H,31,34)
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509992
PNG
(Jun9-62-2S)
Show SMILES C[C@H](NC(=O)[C@@H](N(C(=O)C(Cl)Cl)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C29H25Cl2N3O2/c1-20(21-9-4-2-5-10-21)33-28(35)26(24-13-8-18-32-19-24)34(29(36)27(30)31)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26-27H,1H3,(H,33,35)/t20-,26-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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


(2019-nCoV)
BDBM509988
PNG
(Jun10-31-4)
Show SMILES C[C@H](NC(=O)C(N(C(=O)\C=C\CN(C)C)c1ccc(cc1)-c1ccccc1)c1cccnc1)c1ccccc1
Show InChI InChI=1S/C33H34N4O2/c1-25(26-12-6-4-7-13-26)35-33(39)32(29-16-10-22-34-24-29)37(31(38)17-11-23-36(2)3)30-20-18-28(19-21-30)27-14-8-5-9-15-27/h4-22,24-25,32H,23H2,1-3H3,(H,35,39)/b17-11+/t25-,32?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
FRET-based enzymatic assay.


J Am Chem Soc 143: 20697-20709 (2021)

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