Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with all data for entry = 9193   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM448369 (Perampanel, 21) Show SMILES Clc1cc(OCc2ccccc2Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448371 (Perampanel, 23) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:20| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448366 (Perampanel, 18 | Perampanel, 19) Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448373 (Perampanel, 25) Show SMILES FC(F)(F)COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:15| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448368 (Perampanel, 20) Show SMILES Fc1cccc(F)c1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:20| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448370 (Perampanel, 22) Show SMILES Fc1ccc(Cl)c(COc2cc(Cl)cc(c2)C2C=C(C(=O)N(C2=O)c2cccnc2)c2c[nH]c(=O)[nH]c2=O)c1 |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448366 (Perampanel, 18 | Perampanel, 19) Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448372 (Perampanel, 24) Show SMILES Clc1cc(OC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448363 (Perampanel, 16) Show SMILES Cc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448364 (Perampanel, 17) Show SMILES Cc1cccc(COc2cc(Cl)cc(c2)C2C=C(C(=O)N(C2=O)c2cccnc2)c2c[nH]c(=O)[nH]c2=O)c1 |c:17| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448362 (Perampanel, 15) Show SMILES Clc1cc(OCCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448375 (Perampanel, 27) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:16| Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448357 (Perampanel, 11) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448361 (Perampanel, 14) Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448349 (Perampanel, 5) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448374 (Perampanel, 26) Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:15| Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448359 (Perampanel, 13) Show SMILES CCCC(C)Oc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:15| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448358 (Perampanel, 12) Show SMILES CCCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448351 (Perampanel, 7) Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:18| Show InChI InChI=1S/C30H20ClN3O3/c31-23-13-22(14-25(15-23)37-19-20-7-2-1-3-8-20)27-16-28(26-11-5-4-9-21(26)17-32)30(36)34(29(27)35)24-10-6-12-33-18-24/h1-16,18,27H,19H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448350 (Perampanel, 6) Show SMILES COCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:14| Show InChI InChI=1S/C26H20ClN3O4/c1-33-9-10-34-21-12-18(11-19(27)13-21)23-14-24(22-7-3-2-5-17(22)15-28)26(32)30(25(23)31)20-6-4-8-29-16-20/h2-8,11-14,16,23H,9-10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448353 (Perampanel, 8) Show SMILES Clc1cc(OCCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:19| Show InChI InChI=1S/C31H22ClN3O3/c32-24-15-23(16-26(17-24)38-14-12-21-7-2-1-3-8-21)28-18-29(27-11-5-4-9-22(27)19-33)31(37)35(30(28)36)25-10-6-13-34-20-25/h1-11,13,15-18,20,28H,12,14H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448355 (Perampanel, 10) Show SMILES COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:11| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448348 (Perampanel, 4) Show SMILES Clc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:10| Show InChI InChI=1S/C23H13Cl2N3O2/c24-16-8-15(9-17(25)10-16)20-11-21(19-6-2-1-4-14(19)12-26)23(30)28(22(20)29)18-5-3-7-27-13-18/h1-11,13,20H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	4.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448354 (Perampanel, 9) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cncnc1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C25H19ClN4O3/c1-2-7-33-20-9-17(8-18(26)10-20)22-11-23(21-6-4-3-5-16(21)12-27)25(32)30(24(22)31)19-13-28-15-29-14-19/h3-6,8-11,13-15,22H,2,7H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448347 (Perampanel, 3) Show SMILES Clc1cccc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:9| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	6.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448335 (Perampanel, 2) Show SMILES Clc1cccc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:9| Show InChI InChI=1S/C23H14ClN3O2/c24-17-7-3-6-15(11-17)20-12-21(19-9-2-1-5-16(19)13-25)23(29)27(22(20)28)18-8-4-10-26-14-18/h1-12,14,20H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	9.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50184410 (CHEBI:71013 | E-2007 | E2007 | ER-155055-90 | Fyco...) Show SMILES O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N Show InChI InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	1.75E+5	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429505 (Remdesivir | US20240034730, Compound Remdesivir | ...) Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1 Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	770	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448349 (Perampanel, 5) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37°C in a 5% CO2 atmosphere for 72 h u...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448349 (Perampanel, 5) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448375 (Perampanel, 27) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:16| Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37°C in a 5% CO2 atmosphere for 72 h u...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448369 (Perampanel, 21) Show SMILES Clc1cc(OCc2ccccc2Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448371 (Perampanel, 23) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:20| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	840	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448374 (Perampanel, 26) Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:15| Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37°C in a 5% CO2 atmosphere for 72 h u...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448374 (Perampanel, 26) Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:15| Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	980	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429505 (Remdesivir | US20240034730, Compound Remdesivir | ...) Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1 Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description The antiviral activity of compounds was examined by evaluating the cytopathic effect in Vero-E6 cells grown at 37°C in a 5% CO2 atmosphere for 72 h u...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448361 (Perampanel, 14) Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description Vero-E6 cells were seeded at 4 x 10E5 cells/well in 12-well plates and infected for 1 hour with the SARS-CoV-2 isolate USA-WA1/2020 at an MOI of 0.01...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair