Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'groutas' and Initial = 'wc'   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50376931 (CHEMBL260190) Show SMILES CCCC1N(C)S(=O)(=O)N(COC(=O)c2c(Cl)cccc2Cl)C1=O |w:3.2| Show InChI InChI=1S/C14H16Cl2N2O5S/c1-3-5-11-13(19)18(24(21,22)17(11)2)8-23-14(20)12-9(15)6-4-7-10(12)16/h4,6-7,11H,3,5,8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University Curated by ChEMBL					Assay Description Inhibition human neutrophil elastase				J Med Chem 51: 2003-8 (2008) Article DOI: 10.1021/jm700966p BindingDB Entry DOI: 10.7270/Q2VX0HD8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50326180 ((RS)-Benzyl1-((RS)-3-benzyl-4-isobutyl-5-oxoimidaz...) Show SMILES CC(C)CC1N(Cc2ccccc2)CN(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C31H36N4O4/c1-23(2)18-28-30(37)35(22-34(28)20-25-14-8-4-9-15-25)33-29(36)27(19-24-12-6-3-7-13-24)32-31(38)39-21-26-16-10-5-11-17-26/h3-17,23,27-28H,18-22H2,1-2H3,(H,32,38)(H,33,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University Curated by ChEMBL					Assay Description Reversible competitive inhibition of human neutrophil elastase by Dixon plot analysis				Eur J Med Chem 45: 4280-7 (2010) Article DOI: 10.1016/j.ejmech.2010.06.028 BindingDB Entry DOI: 10.7270/Q2RF5V6V
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50280338 (2-((S)-3-Amino-5-methyl-2-oxo-hexyl)-isoindole-1,3...) Show SMILES CC(C)C[C@H](N)C(=O)CN1C(=O)c2ccccc2C1=O |r| Show InChI InChI=1S/C15H18N2O3/c1-9(2)7-12(16)13(18)8-17-14(19)10-5-3-4-6-11(10)15(17)20/h3-6,9,12H,7-8,16H2,1-2H3/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human leukocyte elastase (HLE)				Bioorg Med Chem Lett 2: 175-180 (1992) Article DOI: 10.1016/S0960-894X(01)80445-5 BindingDB Entry DOI: 10.7270/Q2HX1CK4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50025846 (2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid me...) Show SMILES CCC[C@H](NC(=O)n1ccnc1)C(=O)OC Show InChI InChI=1S/C10H15N3O3/c1-3-4-8(9(14)16-2)12-10(15)13-6-5-11-7-13/h5-8H,3-4H2,1-2H3,(H,12,15)/t8-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of human leukocyte elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225469 (CHEMBL302653) Show SMILES CCCCNC(=O)n1ccnc1CC Show InChI InChI=1S/C10H17N3O/c1-3-5-6-12-10(14)13-8-7-11-9(13)4-2/h7-8H,3-6H2,1-2H3,(H,12,14)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50025846 (2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid me...) Show SMILES CCC[C@H](NC(=O)n1ccnc1)C(=O)OC Show InChI InChI=1S/C10H15N3O3/c1-3-4-8(9(14)16-2)12-10(15)13-6-5-11-7-13/h5-8H,3-4H2,1-2H3,(H,12,15)/t8-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50025852 (2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid met...) Show SMILES CCCCC(NC(=O)n1ccnc1)C(=O)OC Show InChI InChI=1S/C11H17N3O3/c1-3-4-5-9(10(15)17-2)13-11(16)14-7-6-12-8-14/h6-9H,3-5H2,1-2H3,(H,13,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of human leukocyte elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50025849 (2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric ...) Show SMILES COC(=O)[C@@H](NC(=O)n1ccnc1)C(C)C Show InChI InChI=1S/C10H15N3O3/c1-7(2)8(9(14)16-3)12-10(15)13-5-4-11-6-13/h4-8H,1-3H3,(H,12,15)/t8-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.11E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225473 (CHEMBL65258) Show SMILES [H][C@@](CC(C)C)(NC(=O)n1ccnc1)C(=O)OC Show InChI InChI=1S/C11H17N3O3/c1-8(2)6-9(10(15)17-3)13-11(16)14-5-4-12-7-14/h4-5,7-9H,6H2,1-3H3,(H,13,16)/t9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.17E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225471 (CHEMBL63295) Show SMILES [H][C@](NC(=O)n1ccnc1)(C(C)CC)C(=O)OC Show InChI InChI=1S/C11H17N3O3/c1-4-8(2)9(10(15)17-3)13-11(16)14-6-5-12-7-14/h5-9H,4H2,1-3H3,(H,13,16)/t8?,9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.22E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225472 (CHEMBL63484 | Imidazole-1-Carboxylic Acid Butylami...) Show SMILES CCCCNC(=O)n1ccnc1 Show InChI InChI=1S/C8H13N3O/c1-2-3-4-10-8(12)11-6-5-9-7-11/h5-7H,2-4H2,1H3,(H,10,12)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50025849 (2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric ...) Show SMILES COC(=O)[C@@H](NC(=O)n1ccnc1)C(C)C Show InChI InChI=1S/C10H15N3O3/c1-7(2)8(9(14)16-3)12-10(15)13-5-4-11-6-13/h4-8H,1-3H3,(H,12,15)/t8-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of human leukocyte elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50025852 (2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid met...) Show SMILES CCCCC(NC(=O)n1ccnc1)C(=O)OC Show InChI InChI=1S/C11H17N3O3/c1-3-4-5-9(10(15)17-2)13-11(16)14-7-6-12-8-14/h6-9H,3-5H2,1-2H3,(H,13,16)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.94E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225467 (CHEMBL293476) Show SMILES CCCCCCCc1nccn1C(=O)NCCCC Show InChI InChI=1S/C15H27N3O/c1-3-5-7-8-9-10-14-16-12-13-18(14)15(19)17-11-6-4-2/h12-13H,3-11H2,1-2H3,(H,17,19)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.41E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225470 (CHEMBL294543) Show SMILES CCCCNC(=O)n1ccnc1C Show InChI InChI=1S/C9H15N3O/c1-3-4-5-11-9(13)12-7-6-10-8(12)2/h6-7H,3-5H2,1-2H3,(H,11,13)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.41E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Chymotrypsin-like elastase family member 1/2A (Sus scrofa (Pig))	BDBM50225468 (CHEMBL63581) Show SMILES CCCCNC(=O)n1cnc(C)c1 Show InChI InChI=1S/C9H15N3O/c1-3-4-5-10-9(13)12-6-8(2)11-7-12/h6-7H,3-5H2,1-2H3,(H,10,13)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.23E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Ki value was evaluated for the inhibition of porcine pancreatic elastase				J Med Chem 28: 204-9 (1985) BindingDB Entry DOI: 10.7270/Q29S1Q1V
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476929 (SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476948 (SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:13:17.16.15,THB:15:14:11:17.16.18,15:16:11:13.14.19,18:16:13:11.19.10,18:10:13:17.16.15| Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476939 (SARS-CoV-2 3CLpro Inhibitors 3f) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:14.13:16| Show InChI InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t13?,14?,15?,16?,17-,18?,21?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Middle East respiratory syndrome-related coronavir...)	BDBM476938 (SARS-CoV-2 3CLpro Inhibitors 2f) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:14.13:16| Show InChI InChI=1S/C22H35N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h11,13-19H,3-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419129 (3CLpro inhibitor 6h) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C20H33F2N3O8S/c1-11(2)9-14(25-19(29)33-13-3-6-20(21,22)7-4-13)17(27)24-15(18(28)34(30,31)32)10-12-5-8-23-16(12)26/h11-15,18,28H,3-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t12?,14-,15-,18?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419130 (3CLpro inhibitor 7h) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H31F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h11-16H,3-10H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13?,14-,16-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476939 (SARS-CoV-2 3CLpro Inhibitors 3f) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:14.13:16| Show InChI InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t13?,14?,15?,16?,17-,18?,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419126 (3CLpro inhibitor 7c) Show SMILES CCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:21.21,13.13,(-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| Show InChI InChI=1S/C23H39N3O5/c1-4-5-16-6-8-19(9-7-16)31-23(30)26-20(12-15(2)3)22(29)25-18(14-27)13-17-10-11-24-21(17)28/h14-20H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17?,18-,19?,20-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419128 (3CLpro inhibitor 7e) Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| 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-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476938 (SARS-CoV-2 3CLpro Inhibitors 2f) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:14.13:16| Show InChI InChI=1S/C22H35N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h11,13-19H,3-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419124 (3CLpro inhibitor 6c) Show SMILES CCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O |wD:21.21,13.13,(-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,;4.51,-4.38,;5.41,-5.63,;5.76,-3.48,;3.26,-5.29,)| Show InChI InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t15?,16?,17?,18-,19-,22?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419127 (3CLpro inhibitor 6e) Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,;4.51,-4.38,;5.41,-5.63,;5.76,-3.48,;3.26,-5.29,)| Show InChI InChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t16?,17?,18?,19-,20-,23?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Orf1a protein (MERS-CoV)	BDBM419123 (3CLpro inhibitor 7a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14?,15-,17-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476929 (SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419127 (3CLpro inhibitor 6e) Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,;4.51,-4.38,;5.41,-5.63,;5.76,-3.48,;3.26,-5.29,)| Show InChI InChI=1S/C24H43N3O8S/c1-4-5-6-16-7-9-18(10-8-16)35-24(31)27-19(13-15(2)3)22(29)26-20(23(30)36(32,33)34)14-17-11-12-25-21(17)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t16?,17?,18?,19-,20-,23?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476928 (SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476948 (SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:9:10:13:17.16.15,THB:15:14:11:17.16.18,15:16:11:13.14.19,18:16:13:11.19.10,18:10:13:17.16.15| Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419128 (3CLpro inhibitor 7e) Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| 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-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM50273967 (CHEMBL2441741) Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)OCc2ccccc2)C=O)CCNC1=O |r| Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Kansas State University Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease by FRET assay				Bioorg Med Chem Lett 23: 6317-20 (2013) Article DOI: 10.1016/j.bmcl.2013.09.070 BindingDB Entry DOI: 10.7270/Q2VX0KG0
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419126 (3CLpro inhibitor 7c) Show SMILES CCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:21.21,13.13,(-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| Show InChI InChI=1S/C23H39N3O5/c1-4-5-16-6-8-19(9-7-16)31-23(30)26-20(12-15(2)3)22(29)25-18(14-27)13-17-10-11-24-21(17)28/h14-20H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17?,18-,19?,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50606201 (CHEMBL5205014) Show SMILES [Na;v0+].[H][C@]1([#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#8]-[#6]-2-[#6]C3([#6]-2)[#6]-[#6]-[#7](-[#6]-[#6]3)S([#6])(=O)=O)-[#6](=O)-[#6](-[#8])S([#8-])(=O)=O)[#6]-[#6]-[#7]-[#6]1=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00224 BindingDB Entry DOI: 10.7270/Q2MC944V
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50606200 (CHEMBL5171724) Show SMILES [H][C@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC2CC3(C2)CCN(CC3)S(C)(=O)=O)C=O)CCNC1=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00224 BindingDB Entry DOI: 10.7270/Q2MC944V
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476953 (SARS-CoV-2 3CLpro Inhibitors 3m) Show SMILES CC(C)C[C@H](NC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,THB:16:15:12:18.17.19,16:17:12:14.15.20,19:17:14:12.20.11,19:11:14:18.17.16| Show InChI InChI=1S/C26H43N3O8S/c1-15(2)7-20(23(31)28-21(24(32)38(34,35)36)11-19-3-5-27-22(19)30)29-25(33)37-6-4-26-12-16-8-17(13-26)10-18(9-16)14-26/h15-21,24,32H,3-14H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/p-1/t16?,17?,18?,19?,20-,21?,24?,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476936 (SARS-CoV-2 3CLpro Inhibitors 2e) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC1C=C2)C(=O)NC(CC1CCNC1=O)C=O |r,c:16,THB:9:10:15.16:13| Show InChI InChI=1S/C22H33N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h3-4,11,13-19H,5-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476933 (SARS-CoV-2 3CLpro Inhibitors 3c | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,c:14,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50606187 (CHEMBL5209543) Show SMILES [Na;v0+].[H][C@]1([#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#8]-[#6]-2-[#6]C3([#6]-2)[#6]-[#7](-[#6]3)-[#6](=O)-[#6]-c2ccccc2)-[#6](=O)-[#6](-[#8])S([#8-])(=O)=O)[#6]-[#6]-[#7]-[#6]1=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00224 BindingDB Entry DOI: 10.7270/Q2MC944V
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50606186 (CHEMBL5172622) Show SMILES [H][C@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc2ccccc2)C=O)CCNC1=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00224 BindingDB Entry DOI: 10.7270/Q2MC944V
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476952 (SARS-CoV-2 3CLpro Inhibitors 2m) Show SMILES CC(C)C[C@H](NC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,TLB:10:11:14:18.17.16,THB:19:17:14:12.20.11,19:11:14:18.17.16,16:15:12:18.17.19,16:17:12:14.15.20| Show InChI InChI=1S/C26H41N3O5/c1-16(2)7-22(24(32)28-21(15-30)11-20-3-5-27-23(20)31)29-25(33)34-6-4-26-12-17-8-18(13-26)10-19(9-17)14-26/h15-22H,3-14H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t17?,18?,19?,20?,21?,22-,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair

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