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PubMed code 34414360

Compile data set for download or QSAR
Found 60 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 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 0.260n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (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 4.40n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-HKU1)
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 12n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
3C-like proteinase


(MERS-CoV)
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 28n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
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 28n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (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 43n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
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 44n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (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 44n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
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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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (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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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 99n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-HKU1)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
3C-like proteinase


(MERS-CoV)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
3C-like proteinase


(MERS-CoV)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
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 120n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-HKU1)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 1.61E+3n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Calpain1


(Homo sapiens (Human))
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 1.66E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(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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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (Human))
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Calpain1


(Homo sapiens (Human))
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (Human))
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

More data for this
Ligand-Target Pair
Caspase-3


(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>2.00E+4n/an/an/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 1.31E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 1.27E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 440n/an/an/an/a



The University of Arizona



Assay Description
CPE assay was carried out in Huh-7 cells in the presence or absence of P-glycoprotein inhibitor CP-100356.


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 370n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 1.06E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Cac...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 130n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/an/an/a 540n/an/an/an/a



The University of Arizona



Assay Description
CPE assay was carried out in Huh-7 cells in the presence or absence of P-glycoprotein inhibitor CP-100356.


ACS Pharmacol Transl Sci 4: 1408-1421 (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/an/an/a 960n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (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/an/an/a 2.90E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Cac...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
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/an/an/a 350n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
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/an/an/a 770n/an/an/an/a



The University of Arizona



Assay Description
CPE assay was carried out in Huh-7 cells in the presence or absence of P-glycoprotein inhibitor CP-100356.


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
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/an/an/a 230n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
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/an/an/a 60n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 2.56E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 46n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-229E)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 170n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 3.68E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-NL63)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 480n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Ver...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(2019-nCoV)
BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 5.24E+3n/an/an/an/a



The University of Arizona



Assay Description
The analyses of antiviral activities of UAWJ9-36-1 (A, C) and UAWJ9-36-3 (B, D) against SARS-CoV-2 in immunofluorescence assay was carried out in Cac...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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


(HCoV-OC43)
BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 59n/an/an/an/a



The University of Arizona



Assay Description
Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...


ACS Pharmacol Transl Sci 4: 1408-1421 (2021)

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