Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'akers' and Initial = 'ws'   

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 (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479502 (ML300-based SC inhibitor 41) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479482 (ML300-based SC inhibitor 21) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1 Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479502 (ML300-based SC inhibitor 41) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2c[nH]cn2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479492 (ML300-based SC inhibitor 31) Show SMILES Fc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H19ClFN5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479493 (ML300-based SC inhibitor 32) Show SMILES Clc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H19Cl2N5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	111	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479492 (ML300-based SC inhibitor 31) Show SMILES Fc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H19ClFN5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2	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	119	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479482 (ML300-based SC inhibitor 21) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1c[nH]cn1 Show InChI InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479501 (ML300-based SC inhibitor 40) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)	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	171	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479493 (ML300-based SC inhibitor 32) Show SMILES Clc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H19Cl2N5O/c27-21-12-18(13-22(28)14-21)16-32(23-9-7-19(8-10-23)20-4-3-11-29-15-20)26(34)17-33-25-6-2-1-5-24(25)30-31-33/h1-15H,16-17H2	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	176	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479499 (ML300-based SC inhibitor 38) Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1 Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)	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	197	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479498 (ML300-based SC inhibitor 37) Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479499 (ML300-based SC inhibitor 38) Show SMILES COc1cc(ccc1N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12)-c1cn[nH]c1 Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-18(19-13-27-28-14-19)9-10-23(24)31(15-17-5-4-6-20(26)11-17)25(33)16-32-22-8-3-2-7-21(22)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	208	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479501 (ML300-based SC inhibitor 40) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cn2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H18ClN7O/c24-19-5-3-4-16(10-19)14-30(22-9-8-17(11-25-22)18-12-26-27-13-18)23(32)15-31-21-7-2-1-6-20(21)28-29-31/h1-13H,14-15H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	214	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479489 (ML300-based SC inhibitor 28) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2	PDB MMDB KEGG UniProtKB/SwissProt 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
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	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
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479494 (ML300-based SC inhibitor 33) Show SMILES Cc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C27H22ClN5O/c1-19-13-20(15-23(28)14-19)17-32(24-10-8-21(9-11-24)22-5-4-12-29-16-22)27(34)18-33-26-7-3-2-6-25(26)30-31-33/h2-16H,17-18H2,1H3	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	312	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479498 (ML300-based SC inhibitor 37) Show SMILES COc1cc(ccc1-c1cn[nH]c1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C25H21ClN6O2/c1-34-24-12-20(9-10-21(24)18-13-27-28-14-18)31(15-17-5-4-6-19(26)11-17)25(33)16-32-23-8-3-2-7-22(23)29-30-32/h2-14H,15-16H2,1H3,(H,27,28)	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	328	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479500 (ML300-based SC inhibitor 39) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)	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	333	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	334	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479500 (ML300-based SC inhibitor 39) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(nc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H18ClN7O/c24-18-5-3-4-16(10-18)14-30(19-8-9-20(25-13-19)17-11-26-27-12-17)23(32)15-31-22-7-2-1-6-21(22)28-29-31/h1-13H,14-15H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	336	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479495 (ML300-based SC inhibitor 34) Show SMILES Clc1cncc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C25H19ClN6O/c26-21-12-18(13-28-15-21)16-31(22-9-7-19(8-10-22)20-4-3-11-27-14-20)25(33)17-32-24-6-2-1-5-23(24)29-30-32/h1-15H,16-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479471 (ML300-based SC inhibitor 10) Show SMILES NC(=O)c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C20H17N5O2S/c21-20(27)15-5-7-16(8-6-15)24(11-14-9-10-28-13-14)19(26)12-25-18-4-2-1-3-17(18)22-23-25/h1-10,13H,11-12H2,(H2,21,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479489 (ML300-based SC inhibitor 28) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C26H20ClN5O/c27-22-7-3-5-19(15-22)17-31(23-12-10-20(11-13-23)21-6-4-14-28-16-21)26(33)18-32-25-9-2-1-8-24(25)29-30-32/h1-16H,17-18H2	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	390	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479494 (ML300-based SC inhibitor 33) Show SMILES Cc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C27H22ClN5O/c1-19-13-20(15-23(28)14-19)17-32(24-10-8-21(9-11-24)22-5-4-12-29-16-22)27(34)18-33-26-7-3-2-6-25(26)30-31-33/h2-16H,17-18H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	418	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479471 (ML300-based SC inhibitor 10) Show SMILES NC(=O)c1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C20H17N5O2S/c21-20(27)15-5-7-16(8-6-15)24(11-14-9-10-28-13-14)19(26)12-25-18-4-2-1-3-17(18)22-23-25/h1-10,13H,11-12H2,(H2,21,27)	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	440	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479495 (ML300-based SC inhibitor 34) Show SMILES Clc1cncc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C25H19ClN6O/c26-21-12-18(13-28-15-21)16-31(22-9-7-19(8-10-22)20-4-3-11-27-14-20)25(33)17-32-24-6-2-1-5-23(24)29-30-32/h1-15H,16-17H2	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	540	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479496 (ML300-based SC inhibitor 35) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1 Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	657	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479496 (ML300-based SC inhibitor 35) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2ccc[nH]c2=O)c1 Show InChI InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	746	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479485 (ML300-based SC inhibitor 24) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H23N5O/c30-24(17-29-23-9-2-1-8-22(23)26-27-29)28(16-18-5-3-6-18)21-12-10-19(11-13-21)20-7-4-14-25-15-20/h1-2,4,7-15,18H,3,5-6,16-17H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479478 (ML300-based SC inhibitor 17) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479485 (ML300-based SC inhibitor 24) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H23N5O/c30-24(17-29-23-9-2-1-8-22(23)26-27-29)28(16-18-5-3-6-18)21-12-10-19(11-13-21)20-7-4-14-25-15-20/h1-2,4,7-15,18H,3,5-6,16-17H2	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	830	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479503 (ML300-based SC inhibitor 42) Show SMILES Clc1cccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	864	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479475 (ML300-based SC inhibitor 14) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccn1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-7-2-1-6-22(23)26-27-29)28(15-18-12-14-31-17-18)20-10-8-19(9-11-20)21-5-3-4-13-25-21/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479478 (ML300-based SC inhibitor 17) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)	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	920	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479486 (ML300-based SC inhibitor 25) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCCC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C25H25N5O/c31-25(18-30-24-10-4-3-9-23(24)27-28-30)29(17-19-6-1-2-7-19)22-13-11-20(12-14-22)21-8-5-15-26-16-21/h3-5,8-16,19H,1-2,6-7,17-18H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479488 (ML300-based SC inhibitor 27) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1cscn1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C23H18N6OS/c30-23(14-29-22-6-2-1-5-21(22)26-27-29)28(13-19-15-31-16-25-19)20-9-7-17(8-10-20)18-4-3-11-24-12-18/h1-12,15-16H,13-14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479486 (ML300-based SC inhibitor 25) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CCCC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C25H25N5O/c31-25(18-30-24-10-4-3-9-23(24)27-28-30)29(17-19-6-1-2-7-19)22-13-11-20(12-14-22)21-8-5-15-26-16-21/h3-5,8-16,19H,1-2,6-7,17-18H2	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	1.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479503 (ML300-based SC inhibitor 42) Show SMILES Clc1cccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479473 (ML300-based SC inhibitor 12) Show SMILES CS(=O)(=O)Nc1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c1-30(27,28)22-16-6-8-17(9-7-16)24(12-15-10-11-29-14-15)20(26)13-25-19-5-3-2-4-18(19)21-23-25/h2-11,14,22H,12-13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479475 (ML300-based SC inhibitor 14) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccccn1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-7-2-1-6-22(23)26-27-29)28(15-18-12-14-31-17-18)20-10-8-19(9-11-20)21-5-3-4-13-25-21/h1-14,17H,15-16H2	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	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479476 (ML300-based SC inhibitor 15 | acs.jmedchem.1c00409...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccncc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-4-2-1-3-22(23)26-27-29)28(15-18-11-14-31-17-18)21-7-5-19(6-8-21)20-9-12-25-13-10-20/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479488 (ML300-based SC inhibitor 27) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1cscn1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C23H18N6OS/c30-23(14-29-22-6-2-1-5-21(22)26-27-29)28(13-19-15-31-16-25-19)20-9-7-17(8-10-20)18-4-3-11-24-12-18/h1-12,15-16H,13-14H2	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	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479473 (ML300-based SC inhibitor 12) Show SMILES CS(=O)(=O)Nc1ccc(cc1)N(Cc1ccsc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c1-30(27,28)22-16-6-8-17(9-7-16)24(12-15-10-11-29-14-15)20(26)13-25-19-5-3-2-4-18(19)21-23-25/h2-11,14,22H,12-13H2,1H3	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	1.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479476 (ML300-based SC inhibitor 15 | acs.jmedchem.1c00409...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccncc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-4-2-1-3-22(23)26-27-29)28(15-18-11-14-31-17-18)21-7-5-19(6-8-21)20-9-12-25-13-10-20/h1-14,17H,15-16H2	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	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479484 (ML300-based SC inhibitor 23) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C23H21N5O/c29-23(16-28-22-6-2-1-5-21(22)25-26-28)27(15-17-7-8-17)20-11-9-18(10-12-20)19-4-3-13-24-14-19/h1-6,9-14,17H,7-8,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479484 (ML300-based SC inhibitor 23) Show SMILES O=C(Cn1nnc2ccccc12)N(CC1CC1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C23H21N5O/c29-23(16-28-22-6-2-1-5-21(22)25-26-28)27(15-17-7-8-17)20-11-9-18(10-12-20)19-4-3-13-24-14-19/h1-6,9-14,17H,7-8,15-16H2	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	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair

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