Compile Data Set for Download or QSAR

Found 2159 hits Enz. Inhib. hit(s) with all data for entry = 9877   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM496478 (LOR-NOR-30067bb9-11) Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cccc(c3)C#N)c12 Show InChI InChI=1S/C16H9BrN2O2/c17-13-6-2-5-12-14(13)19(16(21)15(12)20)9-11-4-1-3-10(7-11)8-18/h1-7H,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495599 (CVD-0016335 | STE-KUL-d79e3d6a-3) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl Show InChI InChI=1S/C23H38ClN5O5/c1-7-8-9-10-18(31)27-20(23(4,5)6)22(34)26-16(13-15(2)3)21(33)28-29(19(32)14-24)12-11-17(25)30/h1,15-16,20H,8-14H2,2-6H3,(H2,25,30)(H,26,34)(H,27,31)(H,28,33)/t16-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496258 (CVD-0013146 | JOH-MSK-46727e7b-1) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=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)/t15?,16-,17-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496258 (CVD-0013146 | JOH-MSK-46727e7b-1) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=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)/t15?,16-,17-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495290 (CVD-0018692 | MAT-POS-e194df51-1) Show SMILES Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N Show InChI InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem		n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495803 (CVD-0015332 | MAT-POS-e69ad64a-2) Show SMILES Clc1ccc2OCC(C(=O)N(C(=O)C=C)c3cncc4ccccc34)c2c1 Show InChI InChI=1S/C21H15ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h2-11,17H,1,12H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495598 (CVD-0016334 | STE-KUL-d79e3d6a-2) Show SMILES COC(=O)\C=C\C(=O)N(CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCC#C)C(C)(C)C Show InChI InChI=1S/C26H41N5O7/c1-8-9-10-11-20(33)29-23(26(4,5)6)25(37)28-18(16-17(2)3)24(36)30-31(15-14-19(27)32)21(34)12-13-22(35)38-7/h1,12-13,17-18,23H,9-11,14-16H2,2-7H3,(H2,27,32)(H,28,37)(H,29,33)(H,30,36)/b13-12+/t18-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495783 (MAT-POS-f9802937-8) Show SMILES Clc1cc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl Show InChI InChI=1S/C19H15Cl2N3O/c20-15-7-14-13(5-6-23-17(14)8-16(15)21)19(25)24-18-10-22-9-11-3-1-2-4-12(11)18/h1-4,7-10,13,23H,5-6H2,(H,24,25)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429304 (CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...) Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495361 (EDJ-MED-1981ceba-4) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CC(C1)C#N Show InChI InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495439 (MAT-POS-4223bc15-11) Show SMILES CC1CCN(C1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C24H25ClN4O3S/c1-16-8-9-28(13-16)33(31,32)29-14-18-6-7-19(25)10-21(18)22(15-29)24(30)27-23-12-26-11-17-4-2-3-5-20(17)23/h2-7,10-12,16,22H,8-9,13-15H2,1H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429304 (CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...) Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495360 (EDJ-MED-1981ceba-3) Show SMILES COC1CN(C1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C23H23ClN4O4S/c1-32-18-12-28(13-18)33(30,31)27-11-16-6-7-17(24)8-20(16)21(14-27)23(29)26-22-10-25-9-15-4-2-3-5-19(15)22/h2-10,18,21H,11-14H2,1H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495440 (MAT-POS-4223bc15-12) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CCC1)C#N Show InChI InChI=1S/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495420 (CVD-0017144 | MAT-POS-ec6d90b7-6) Show SMILES COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1 Show InChI InChI=1S/C20H17Cl2N3O2/c1-27-12-3-2-11-9-23-10-19(14(11)6-12)25-20(26)13-4-5-24-18-8-17(22)16(21)7-15(13)18/h2-3,6-10,13,24H,4-5H2,1H3,(H,25,26)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495581 (CVD-0016455 | EDJ-MED-611d11e7-7) Show SMILES COc1ccc2cncc(NC(=O)[C@@]3(CCOc4ccc(Cl)cc34)OC)c2c1 Show InChI InChI=1S/C21H19ClN2O4/c1-26-15-5-3-13-11-23-12-18(16(13)10-15)24-20(25)21(27-2)7-8-28-19-6-4-14(22)9-17(19)21/h3-6,9-12H,7-8H2,1-2H3,(H,24,25)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495356 (CVD-0017360 | MAT-POS-dc2604c4-1) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1(CC1)C#N Show InChI InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495289 (CVD-0018773 | MAT-POS-af1eef35-2) Show SMILES COC(=O)CN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495448 (MAT-POS-4223bc15-23) Show SMILES CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496140 (CVD-0013694 | MAT-POS-0c8fa4a7-1) Show SMILES Clc1ccc2CCC=C(C(=O)Nc3cncc4ccccc34)c2c1 |t:7| Show InChI InChI=1S/C20H15ClN2O/c21-15-9-8-13-5-3-7-17(18(13)10-15)20(24)23-19-12-22-11-14-4-1-2-6-16(14)19/h1-2,4,6-12H,3,5H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495401 (PET-UNK-29afea89-2 | PET-UNK-bcc8fd08-1) Show SMILES CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12 Show InChI InChI=1S/C20H17ClN2O3/c1-25-20(8-9-26-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem		n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495401 (PET-UNK-29afea89-2 | PET-UNK-bcc8fd08-1) Show SMILES CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12 Show InChI InChI=1S/C20H17ClN2O3/c1-25-20(8-9-26-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem		n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495359 (EDJ-MED-1981ceba-2) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCC1 Show InChI InChI=1S/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496244 (CVD-0013210 | EDJ-MED-e4b030d8-13) Show SMILES C[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccccc12 Show InChI InChI=1S/C20H17ClN2O2/c1-20(8-9-25-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495402 (CVD-0016452 | EDJ-MED-611d11e7-4 | PET-UNK-bcc8fd0...) Show SMILES CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(F)cc12 Show InChI InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495402 (CVD-0016452 | EDJ-MED-611d11e7-4 | PET-UNK-bcc8fd0...) Show SMILES CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(F)cc12 Show InChI InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495586 (CVD-0016447 | MAT-POS-a13804f0-3) Show SMILES Fc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl Show InChI InChI=1S/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem		n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496260 (CVD-0013086 | LON-WEI-4d77710c-2) Show SMILES Fc1ccc(cc1)-c1nc(c(o1)S(=O)(=O)Cc1ccccc1F)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H15F2NO5S2/c23-17-12-10-15(11-13-17)20-25-21(32(28,29)18-7-2-1-3-8-18)22(30-20)31(26,27)14-16-6-4-5-9-19(16)24/h1-13H,14H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496253 (CVD-0013164 | MAT-POS-f2460aef-1) Show SMILES CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1)C(=O)c1ccco1 Show InChI InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496146 (CVD-0013693 | MAT-POS-53907a1c-3) Show SMILES Clc1cc(OC2CC(=O)N2)cc(c1)N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12 Show InChI InChI=1S/C27H29ClN4O3/c28-20-12-21(14-22(13-20)35-26-15-25(33)31-26)32(11-10-18-6-2-1-3-7-18)27(34)30-24-17-29-16-19-8-4-5-9-23(19)24/h4-5,8-9,12-14,16-18,26H,1-3,6-7,10-11,15H2,(H,30,34)(H,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495470 (CVD-0016872 | MAT-POS-96f51285-3) Show SMILES COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc34)c2c1 Show InChI InChI=1S/C20H16ClFN2O3/c1-26-12-3-2-11-9-23-10-18(14(11)6-12)24-20(25)13-4-5-27-19-8-17(22)16(21)7-15(13)19/h2-3,6-10,13H,4-5H2,1H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	107	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496098 (ALP-POS-02c6a514-44 | CVD-0013875) Show SMILES Cc1ccncc1C(N(C(=O)c1ccco1)c1ccc(cc1)C(C)(C)C)C(=O)NCCc1cccc(F)c1 Show InChI InChI=1S/C31H32FN3O3/c1-21-14-16-33-20-26(21)28(29(36)34-17-15-22-7-5-8-24(32)19-22)35(30(37)27-9-6-18-38-27)25-12-10-23(11-13-25)31(2,3)4/h5-14,16,18-20,28H,15,17H2,1-4H3,(H,34,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495450 (MAT-POS-4223bc15-25) Show SMILES NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C21H19ClN4O2/c22-15-6-5-14-10-26(12-20(23)27)11-18(17(14)7-15)21(28)25-19-9-24-8-13-3-1-2-4-16(13)19/h1-9,18H,10-12H2,(H2,23,27)(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495362 (EDJ-MED-1981ceba-5) Show SMILES CN1CCN(CC1)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C24H26ClN5O3S/c1-28-8-10-29(11-9-28)34(32,33)30-15-18-6-7-19(25)12-21(18)22(16-30)24(31)27-23-14-26-13-17-4-2-3-5-20(17)23/h2-7,12-14,22H,8-11,15-16H2,1H3,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496686 (JOH-UNI-44664832-1) Show SMILES CC(C)(C)N1C=CN(C1[Au]Cl)C(C)(C)C |c:5| Show InChI InChI=1S/C11H21N2.Au.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;;/h7-9H,1-6H3;;1H/q;+1;/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	117	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495468 (CVD-0016870 | MAT-POS-96f51285-1) Show SMILES COc1ccc2cncc(NC(=O)C3(CCOc4ccc(Cl)cc34)OC)c2c1 Show InChI InChI=1S/C21H19ClN2O4/c1-26-15-5-3-13-11-23-12-18(16(13)10-15)24-20(25)21(27-2)7-8-28-19-6-4-14(22)9-17(19)21/h3-6,9-12H,7-8H2,1-2H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495833 (CVD-0015227 | MAT-POS-090737b9-1) Show SMILES Clc1ccc2OCCC(C(=O)N(C(=O)C=C)c3cncc4ccccc34)c2c1 Show InChI InChI=1S/C22H17ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h2-8,11-13,17H,1,9-10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495488 (CVD-0016690 | MAT-POS-993cdc78-1) Show SMILES CO[C@@]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc1cncc2ccccc12 Show InChI InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495473 (CVD-0016875 | MAT-POS-96f51285-6) Show SMILES COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc34)c2c1 Show InChI InChI=1S/C20H17Cl2N3O2/c1-27-12-3-2-11-9-23-10-19(14(11)6-12)25-20(26)13-4-5-24-18-8-17(22)16(21)7-15(13)18/h2-3,6-10,13,24H,4-5H2,1H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495999 (CVD-0014468 | MAT-POS-23a8a11a-1) Show SMILES Clc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl Show InChI InChI=1S/C17H12Cl2N2O/c18-14-6-5-11(7-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	132	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495441 (MAT-POS-4223bc15-14) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)CC1CNC1 Show InChI InChI=1S/C23H23ClN4O3S/c24-18-6-5-17-12-28(32(30,31)14-15-8-25-9-15)13-21(20(17)7-18)23(29)27-22-11-26-10-16-3-1-2-4-19(16)22/h1-7,10-11,15,21,25H,8-9,12-14H2,(H,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495387 (CVD-0017253 | MAT-POS-61f37a1a-2) Show SMILES O[C@@H]1CCC[C@H]1S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C24H24ClN3O4S/c25-17-9-8-16-13-28(33(31,32)23-7-3-6-22(23)29)14-20(19(16)10-17)24(30)27-21-12-26-11-15-4-1-2-5-18(15)21/h1-2,4-5,8-12,20,22-23,29H,3,6-7,13-14H2,(H,27,30)/t20?,22-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495358 (EDJ-MED-1981ceba-1) Show SMILES Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc34)c2c1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C23H23ClN4O4S/c24-18-6-5-17-14-28(33(30,31)27-7-9-32-10-8-27)15-21(20(17)11-18)23(29)26-22-13-25-12-16-3-1-2-4-19(16)22/h1-6,11-13,21H,7-10,14-15H2,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495432 (MAT-POS-4223bc15-2) Show SMILES CN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C21H21ClN4O3S/c1-25(2)30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	139	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495339 (CVD-0017398 | MAT-POS-24589f88-3) Show SMILES CS(=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C20H18ClN3O3S/c1-28(26,27)24-11-14-6-7-15(21)8-17(14)18(12-24)20(25)23-19-10-22-9-13-4-2-3-5-16(13)19/h2-10,18H,11-12H2,1H3,(H,23,25)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	141	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495413 (EDG-MED-10fcb19e-1) Show SMILES COC1(CCOc2ccc(Cl)cc12)C(=O)Nc1cncc2ccc(NS(C)(=O)=O)cc12 Show InChI InChI=1S/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496265 (CVD-0013091 | LON-WEI-4d77710c-8) Show SMILES CCOC(=O)c1c(C)n(c2ccc(cc12)N(C(=O)c1ccco1)S(C)(=O)=O)S(C)(=O)=O Show InChI InChI=1S/C19H20N2O8S2/c1-5-28-19(23)17-12(2)20(30(3,24)25)15-9-8-13(11-14(15)17)21(31(4,26)27)18(22)16-7-6-10-29-16/h6-11H,5H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495431 (MAT-POS-4223bc15-1) Show SMILES CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1 Show InChI InChI=1S/C20H19ClN4O3S/c1-22-29(27,28)25-11-14-6-7-15(21)8-17(14)18(12-25)20(26)24-19-10-23-9-13-4-2-3-5-16(13)19/h2-10,18,22H,11-12H2,1H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	149	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM495419 (CVD-0017143 | MAT-POS-ec6d90b7-5) Show SMILES Fc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc34)c2c1 Show InChI InChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496311 (CVD-0013139 | LON-WEI-4d77710c-76) Show SMILES S(c1nnc(o1)-c1cccs1)c1cc(nc2ncnn12)-c1ccccc1 Show InChI InChI=1S/C17H10N6OS2/c1-2-5-11(6-3-1)12-9-14(23-16(20-12)18-10-19-23)26-17-22-21-15(24-17)13-7-4-8-25-13/h1-10H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	152	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
					More data for this Ligand-Target Pair

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