Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'mackin' and Initial = 's'   

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
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
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
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
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
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
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)	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 (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)	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 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	280	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)	BDBM419121 (3CLpro inhibitor 6a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	350	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)	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 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	410	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)	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=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?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	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)	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 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	430	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)	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 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	450	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)	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 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	480	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)	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=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?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	620	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)	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 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	650	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)	BDBM419121 (3CLpro inhibitor 6a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/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	820	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	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 1a (Human SARS coronavirus (SARS-CoV))	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=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?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	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 1a (Human SARS coronavirus (SARS-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 UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+3	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 1a (Human SARS coronavirus (SARS-CoV))	BDBM419121 (3CLpro inhibitor 6a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+3	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)	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	n/a	n/a	50	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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)	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 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	n/a	n/a	250	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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	n/a	n/a	530	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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)	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 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	n/a	n/a	900	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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	n/a	n/a	210	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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	n/a	n/a	40	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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	n/a	n/a	80	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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)	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 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	n/a	n/a	800	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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)	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=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?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				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)	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	n/a	n/a	150	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
					More data for this Ligand-Target Pair