Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = 'SARS Coronavirus Coronavirus Papain-Like Protease'   

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 [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.63E+4	n/a	n/a	n/a	7.4	n/a
University of Illinois at Chicago					Assay Description Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154575 (3-chloro-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-o...) Show SMILES CCOc1cccc2cc(oc12)-c1nnc(NC(=O)c2sc3ccccc3c2Cl)o1 Show InChI InChI=1S/C21H14ClN3O4S/c1-2-27-13-8-5-6-11-10-14(28-17(11)13)20-24-25-21(29-20)23-19(26)18-16(22)12-7-3-4-9-15(12)30-18/h3-10H,2H2,1H3,(H,23,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.14E+4	n/a	n/a	n/a	7.4	n/a
University of Illinois at Chicago					Assay Description Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) | acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.15E+4	n/a	1.09E+4	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31511 (Substituted Benzamide Derivative, 5c) Show SMILES COc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO2/c1-14(16-12-11-15-7-3-4-8-17(15)13-16)21-20(22)18-9-5-6-10-19(18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31512 (Substituted Benzamide Derivative, 5d) Show SMILES COc1cccc(c1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)21-20(22)18-8-5-9-19(13-18)23-2/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31513 (Substituted Benzamide Derivative, 5e) Show SMILES COc1ccc(cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO2/c1-14(17-8-7-15-5-3-4-6-18(15)13-17)21-20(22)16-9-11-19(23-2)12-10-16/h3-14H,1-2H3,(H,21,22)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.49E+5	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31514 (Naphthyl and Benzamide Derivative, 5f) Show SMILES C[C@@H](NC(=O)c1c(C)cccc1C)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C21H21NO/c1-14-7-6-8-15(2)20(14)21(23)22-16(3)18-12-11-17-9-4-5-10-19(17)13-18/h4-13,16H,1-3H3,(H,22,23)/t16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31515 (Naphthyl and Benzamide Derivative, 5g) Show SMILES C[C@@H](NC(=O)c1ccccc1O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C19H17NO2/c1-13(20-19(22)17-8-4-5-9-18(17)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-13,21H,1H3,(H,20,22)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31516 (Naphthyl and Benzamide Derivative, 9) Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-8-10-18(20)11-9-15)16-7-6-14-4-2-3-5-17(14)12-16/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.61E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31517 (Naphthyl and Benzamide Derivative, 8) Show SMILES C[C@@H](NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C24H26N2O3/c1-16(19-10-9-17-7-5-6-8-20(17)15-19)25-22(27)18-11-13-21(14-12-18)26-23(28)29-24(2,3)4/h5-16H,1-4H3,(H,25,27)(H,26,28)/t16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31518 (Naphthyl and Benzamide Derivative, 14 | racemic) Show SMILES CCC(NC(=O)c1ccccc1C)c1ccc2ccccc2c1 Show InChI InChI=1S/C21H21NO/c1-3-20(22-21(23)19-11-7-4-8-15(19)2)18-13-12-16-9-5-6-10-17(16)14-18/h4-14,20H,3H2,1-2H3,(H,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31519 (Naphthyl and Benzamide Derivative, 17 | racemic) Show SMILES Cc1ccccc1C(=O)NC(c1ccccc1)c1ccc2ccccc2c1 Show InChI InChI=1S/C25H21NO/c1-18-9-5-8-14-23(18)25(27)26-24(20-11-3-2-4-12-20)22-16-15-19-10-6-7-13-21(19)17-22/h2-17,24H,1H3,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31520 (Naphthalene and Benzamide Derivative, 5h) Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C20H19NO/c1-14-8-3-5-11-17(14)20(22)21-15(2)18-13-7-10-16-9-4-6-12-19(16)18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31521 (Naphthalene and Benzamide Derivative, 21 | med.217...) Show SMILES C[C@@H](N(C)C(=O)c1ccccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C21H21NO/c1-15-9-4-6-12-18(15)21(23)22(3)16(2)19-14-8-11-17-10-5-7-13-20(17)19/h4-14,16H,1-3H3/t16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.26E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31522 (Naphthalene and Benzamide Derivative, 23) Show SMILES C[C@@H](NC(=O)c1ccc(N)cc1)c1cccc2ccccc12 |r| Show InChI InChI=1S/C19H18N2O/c1-13(21-19(22)15-9-11-16(20)12-10-15)17-8-4-6-14-5-2-3-7-18(14)17/h2-13H,20H2,1H3,(H,21,22)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.48E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31523 (Compound 6 | Naphthalene and Benzamide Derivative,...) Show SMILES C[C@@H](NC(=O)c1cc(NC(C)=O)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31524 (5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...) Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	2.64E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31525 (Substituted Benzamide Derivative, 29 | med.21724, ...) Show SMILES Cc1ccc(N)cc1C(=O)NC(C)(C)c1cccc2ccccc12 Show InChI InChI=1S/C21H22N2O/c1-14-11-12-16(22)13-18(14)20(24)23-21(2,3)19-10-6-8-15-7-4-5-9-17(15)19/h4-13H,22H2,1-3H3,(H,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31526 (Substituted Benzamide Derivative, 33) Show SMILES C[C@@H](NC(=O)c1cc(ccc1C)C#N)c1cccc2ccccc12 |r| Show InChI InChI=1S/C21H18N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,1-2H3,(H,23,24)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31527 (Substituted Benzamide Derivative, 40) Show SMILES COCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C21H22N2O2/c1-14(18-9-5-7-15-6-3-4-8-19(15)18)23-21(24)20-12-17(22)11-10-16(20)13-25-2/h3-12,14H,13,22H2,1-2H3,(H,23,24)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31528 (Substituted Benzamide Derivative, 32) Show SMILES C[C@@H](NC(=O)c1cc(I)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C20H18INO/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,22,23)/t14-/m1/s1	PDB MMDB 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	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31529 (Substituted Benzamide Derivative, 47) Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C26H30N2O3/c1-17-13-14-19(16-27-25(30)31-26(3,4)5)15-23(17)24(29)28-18(2)21-12-8-10-20-9-6-7-11-22(20)21/h6-15,18H,16H2,1-5H3,(H,27,30)(H,28,29)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31530 (2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...) Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31531 (Substituted Benzamide Derivative, 2 | med.21724, C...) Show SMILES C[C@@H](NC(=O)c1cc(CN)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C21H22N2O/c1-14-10-11-16(13-22)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-12,15H,13,22H2,1-2H3,(H,23,24)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31524 (5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...) Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31530 (2-methyl-5-[(methylamino)methyl]-N-[(1R)-1-(naphth...) Show SMILES CNCc1ccc(C)c(c1)C(=O)N[C@H](C)c1cccc2ccccc12 |r| Show InChI InChI=1S/C22H24N2O/c1-15-11-12-17(14-23-3)13-21(15)22(25)24-16(2)19-10-6-8-18-7-4-5-9-20(18)19/h4-13,16,23H,14H2,1-3H3,(H,24,25)/t16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12 |r| Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	980	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154574 (N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(napht...) Show SMILES C[C@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12 |r| Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.26E+3	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31510 (Substituted Benzamide Derivative, 5b) Show SMILES C[C@@H](NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO/c1-14-7-9-17(10-8-14)20(22)21-15(2)18-12-11-16-5-3-4-6-19(16)13-18/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.91E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12 |r| Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31508 (Substituted Benzamide Derivative, lead | med.21724...) Show SMILES C[C@@H](NC(=O)c1ccccc1C)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO/c1-14-7-3-6-10-19(14)20(22)21-15(2)17-12-11-16-8-4-5-9-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair				3D Structure (docked)
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM31509 (Substituted Benzamide Derivative, 5a) Show SMILES C[C@@H](NC(=O)c1cccc(C)c1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C20H19NO/c1-14-6-5-9-19(12-14)20(22)21-15(2)17-11-10-16-7-3-4-8-18(16)13-17/h3-13,15H,1-2H3,(H,21,22)/t15-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...				J Med Chem 52: 5228-40 (2009) Article DOI: 10.1021/jm900611t BindingDB Entry DOI: 10.7270/Q2P8497Z
					More data for this Ligand-Target Pair