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Found 19 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM448319'   
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
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
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
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


(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 30n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.


Bioorg Med Chem Lett 48: 128263 (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 31n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.


Bioorg Med Chem Lett 48: 128263 (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 34n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...


Bioorg Med Chem Lett 48: 128263 (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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Article
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n/an/a 37n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
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
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


(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
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/a 69n/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
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
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


(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 190n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...


J Med Chem (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
UniProtKB/SwissProt

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PC sid
UniChem
PubMed
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-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
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
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
UniProtKB/SwissProt

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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-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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PC sid
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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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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
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)
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


(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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MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 175n/an/an/an/a



Sichuan University





Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair