Compile Data Set for Download or QSAR

Found 3140 hits with Last Name = 'yi' and Initial = 'y'   

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)	BDBM581847 (WO2022208262, Example 16) Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581848 (WO2022208262, Example 17) Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	<0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160612 (CHEMBL362823 | [2-(2,3-Dihydro-benzo[1,4]dioxin-5-...) Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4OCCOc34)c2c1 |wU:11.14,wD:8.7,(7.58,-3.4,;7.58,-1.87,;8.92,-1.08,;8.92,.47,;7.58,1.23,;7.26,2.74,;5.71,2.89,;5.11,1.49,;3.59,1.17,;2.56,2.31,;1.06,2,;.57,.54,;1.62,-.62,;3.12,-.29,;-.93,.21,;-1.42,-1.25,;-2.91,-1.57,;-3.94,-.41,;-5.46,-.75,;-5.46,-2.29,;-6.8,-3.06,;-8.13,-2.29,;-8.13,-.75,;-9.46,,;-9.46,1.54,;-8.13,2.31,;-6.8,1.54,;-6.82,.02,;6.25,.46,;6.25,-1.08,)| Show InChI InChI=1S/C24H27FN2O3/c25-17-6-9-21-19(14-17)20(15-27-21)16-4-7-18(8-5-16)26-10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-3,6,9,14-16,18,26-27H,4-5,7-8,10-13H2/t16-,18-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.05	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50160611 (CHEMBL359549 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...) Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4[nH]ccc34)c2c1 |wU:11.14,wD:8.7,(7.29,-3.35,;7.29,-1.79,;8.62,-1.03,;8.62,.53,;7.29,1.29,;6.96,2.81,;5.43,2.97,;4.81,1.55,;3.29,1.24,;2.26,2.38,;.76,2.06,;.27,.6,;1.32,-.56,;2.82,-.24,;-1.23,.27,;-1.72,-1.19,;-3.22,-1.5,;-4.25,-.36,;-5.77,-.69,;-5.77,-2.23,;-7.11,-3,;-8.44,-2.23,;-8.47,-.69,;-9.6,.35,;-8.98,1.77,;-7.42,1.58,;-7.12,.09,;5.95,.53,;5.95,-1.03,)| Show InChI InChI=1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.08	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581851 (WO2022208262, Example 24) Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	1.41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535166 (WO2022013684, Example 18) Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	1.55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50137733 ((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory activity of the compound against cathepsin B				Bioorg Med Chem Lett 14: 257-61 (2003) BindingDB Entry DOI: 10.7270/Q20P0ZDG
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160611 (CHEMBL359549 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...) Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4[nH]ccc34)c2c1 |wU:11.14,wD:8.7,(7.29,-3.35,;7.29,-1.79,;8.62,-1.03,;8.62,.53,;7.29,1.29,;6.96,2.81,;5.43,2.97,;4.81,1.55,;3.29,1.24,;2.26,2.38,;.76,2.06,;.27,.6,;1.32,-.56,;2.82,-.24,;-1.23,.27,;-1.72,-1.19,;-3.22,-1.5,;-4.25,-.36,;-5.77,-.69,;-5.77,-2.23,;-7.11,-3,;-8.44,-2.23,;-8.47,-.69,;-9.6,.35,;-8.98,1.77,;-7.42,1.58,;-7.12,.09,;5.95,.53,;5.95,-1.03,)| Show InChI InChI=1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581852 (WO2022208262, Example 25) Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	1.76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581850 (WO2022208262, Example 23) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	1.78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581846 (WO2022208262, Example 13) Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	1.78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581839 (WO2022208262, Example 1 | WO2022208262, Example 35) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581855 (WO2022208262, Example 28) Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581857 (WO2022208262, Example 30) Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccccc1)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581858 (WO2022208262, Example 32) Show SMILES CC[C@H]([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581839 (WO2022208262, Example 1 | WO2022208262, Example 35) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581860 (WO2022208262, Example 8) Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581842 (WO2022208262, Example 7) Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C2(C)C)C(F)(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	2.88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581859 (WO2022208262, Example 33) Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	3.04	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160602 (5-Fluoro-3-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl...) Show SMILES COc1ccccc1N1CCN(CC1)[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(F)cc12 |wU:14.15,17.22,(-5.05,2.08,;-6.57,1.76,;-7.06,.3,;-8.58,-.03,;-9.05,-1.48,;-8.02,-2.65,;-6.52,-2.32,;-6.03,-.87,;-4.53,-.54,;-3.5,-1.72,;-1.98,-1.38,;-1.51,.07,;-2.52,1.24,;-4.04,.91,;.01,.4,;.5,1.87,;2,2.18,;3.03,1.02,;2.56,-.44,;1.06,-.75,;4.55,1.35,;5.16,2.76,;6.7,2.59,;7.03,1.09,;8.37,.33,;8.37,-1.23,;7.03,-1.99,;7.03,-3.54,;5.7,-1.23,;5.7,.33,)| Show InChI InChI=1S/C25H30FN3O/c1-30-25-5-3-2-4-24(25)29-14-12-28(13-15-29)20-9-6-18(7-10-20)22-17-27-23-11-8-19(26)16-21(22)23/h2-5,8,11,16-18,20,27H,6-7,9-10,12-15H2,1H3/t18-,20+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581840 (WO2022208262, Example 3) Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581863 (WO2022208262, Example 39) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50137736 ((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...) Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC Show InChI InChI=1S/C34H53N7O6/c1-9-12-23(27(42)32(46)37-20(5)10-2)38-31(45)26-22-14-11-13-21(22)18-41(26)33(47)28(34(6,7)8)40-30(44)25(19(3)4)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,9-14,18H2,1-8H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t20?,21-,22-,23-,25-,26-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory activity of the compound against cathepsin B				Bioorg Med Chem Lett 14: 257-61 (2003) BindingDB Entry DOI: 10.7270/Q20P0ZDG
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160601 (CHEMBL180817 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...) Show SMILES COc1ccccc1OCCN[C@H]1CC[C@H](CC1)c1c[nH]c2ccc(F)cc12 |wU:15.19,12.12,(-6.23,2.4,;-7.55,1.63,;-7.55,.09,;-8.91,-.7,;-8.91,-2.24,;-7.55,-3.01,;-6.22,-2.24,;-6.22,-.68,;-4.71,-.37,;-3.69,-1.52,;-2.17,-1.2,;-1.7,.27,;-.19,.6,;.29,2.05,;1.8,2.37,;2.83,1.21,;2.36,-.24,;.85,-.57,;4.32,1.53,;4.95,2.93,;6.46,2.78,;6.79,1.28,;8.13,.53,;8.13,-1.03,;6.79,-1.8,;6.79,-3.34,;5.46,-1.03,;5.46,.53,)| Show InChI InChI=1S/C23H27FN2O2/c1-27-22-4-2-3-5-23(22)28-13-12-25-18-9-6-16(7-10-18)20-15-26-21-11-8-17(24)14-19(20)21/h2-5,8,11,14-16,18,25-26H,6-7,9-10,12-13H2,1H3/t16-,18+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50137720 ((1S,3aR,6aS)-2-((S)-3-Methyl-2-{(S)-3-methyl-2-[(p...) Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C32H47N7O6/c1-6-8-22(27(40)31(44)35-20-11-12-20)36-30(43)26-21-10-7-9-19(21)16-39(26)32(45)25(18(4)5)38-29(42)24(17(2)3)37-28(41)23-15-33-13-14-34-23/h13-15,17-22,24-26H,6-12,16H2,1-5H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19-,21-,22?,24-,25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory activity of the compound against cathepsin B				Bioorg Med Chem Lett 14: 257-61 (2003) BindingDB Entry DOI: 10.7270/Q20P0ZDG
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581862 (WO2022208262, Example 38) Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	4.12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581864 (WO2022208262, Example 40) Show SMILES CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	4.22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50160613 (5-Fluoro-3-[trans-4-[4-(1H-indol-4-yl)-1-piperazin...) Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4[nH]ccc34)c2c1 |r,wU:8.7,wD:11.14,(-4.03,-2.02,;-3.69,-.51,;-2.22,-.05,;-1.89,1.44,;-3.01,2.47,;-2.99,4.01,;-4.45,4.5,;-5.37,3.27,;-6.9,3.28,;-7.69,1.96,;-9.22,1.97,;-9.98,3.31,;-9.21,4.64,;-7.66,4.62,;-11.52,3.32,;-12.3,1.99,;-13.84,2.01,;-14.59,3.34,;-13.81,4.67,;-12.29,4.67,;-16.14,3.34,;-16.9,4.68,;-18.43,4.69,;-19.22,3.36,;-18.46,2.01,;-18.93,.54,;-17.68,-.36,;-16.42,.55,;-16.91,2.02,;-4.47,2.02,;-4.81,.53,)| Show InChI InChI=1S/C26H29FN4/c27-19-6-9-25-22(16-19)23(17-29-25)18-4-7-20(8-5-18)30-12-14-31(15-13-30)26-3-1-2-24-21(26)10-11-28-24/h1-3,6,9-11,16-18,20,28-29H,4-5,7-8,12-15H2/t18-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50137730 ((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...) Show SMILES CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C Show InChI InChI=1S/C32H45F2N7O6/c1-16(2)23(39-27(43)21-14-35-11-12-36-21)28(44)40-26(32(3,4)5)31(47)41-15-17-7-6-8-19(17)24(41)29(45)38-20(13-22(33)34)25(42)30(46)37-18-9-10-18/h11-12,14,16-20,22-24,26H,6-10,13,15H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t17-,19-,20-,23-,24-,26+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory activity of the compound against cathepsin B				Bioorg Med Chem Lett 14: 257-61 (2003) BindingDB Entry DOI: 10.7270/Q20P0ZDG
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160609 (3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4OCCOc34)c2c1 |wU:11.14,8.7,(7.68,-3.68,;7.68,-2.14,;9.01,-1.36,;9.01,.19,;7.68,.95,;7.35,2.47,;5.83,2.61,;5.2,1.21,;3.7,.9,;2.67,2.03,;1.15,1.72,;.69,.27,;1.71,-.9,;3.23,-.58,;-.83,-.05,;-1.3,-1.53,;-2.82,-1.83,;-3.85,-.69,;-3.36,.79,;-1.86,1.09,;-5.37,-1.01,;-5.84,-2.46,;-7.36,-2.77,;-8.39,-1.62,;-7.9,-.15,;-8.92,.98,;-8.43,2.47,;-6.91,2.77,;-5.91,1.61,;-6.4,.16,;6.34,.18,;6.34,-1.36,)| Show InChI InChI=1S/C26H30FN3O2/c27-19-6-9-23-21(16-19)22(17-28-23)18-4-7-20(8-5-18)29-10-12-30(13-11-29)24-2-1-3-25-26(24)32-15-14-31-25/h1-3,6,9,16-18,20,28H,4-5,7-8,10-15H2/t18-,20+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160603 (5-Fluoro-3-[cis-4-[4-(1H-indol-4-yl)-1-piperazinyl...) Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4[nH]ccc34)c2c1 |r,wU:11.14,8.7,(-4.03,-2.02,;-3.69,-.51,;-2.22,-.05,;-1.89,1.44,;-3.01,2.47,;-2.99,4.01,;-4.45,4.5,;-5.37,3.27,;-6.9,3.28,;-7.66,4.62,;-9.21,4.64,;-9.98,3.31,;-9.22,1.97,;-7.69,1.96,;-11.52,3.32,;-12.3,1.99,;-13.84,2.01,;-14.59,3.34,;-13.81,4.67,;-12.29,4.67,;-16.14,3.34,;-16.9,4.68,;-18.43,4.69,;-19.22,3.36,;-18.46,2.01,;-18.93,.54,;-17.68,-.36,;-16.42,.55,;-16.91,2.02,;-4.47,2.02,;-4.81,.53,)| Show InChI InChI=1S/C26H29FN4/c27-19-6-9-25-22(16-19)23(17-29-25)18-4-7-20(8-5-18)30-12-14-31(15-13-30)26-3-1-2-24-21(26)10-11-28-24/h1-3,6,9-11,16-18,20,28-29H,4-5,7-8,12-15H2/t18-,20+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581865 (WO2022208262, Example 41) Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCC(C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C(F)(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	5.45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535159 (WO2022013684, Example 14) Show SMILES CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	6.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50150593 (3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...) Show SMILES CCCC(NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C40H58N10O8/c1-6-11-30(35(52)38(55)42-28-15-16-28)43-36(53)31-20-29(58-40(57)48-19-17-26-12-7-8-13-27(26)21-48)22-50(31)39(56)34(25(4)5)45-37(54)33(24(2)3)44-32(51)14-9-10-18-49-23-41-46-47-49/h7-8,12-13,23-25,28-31,33-34H,6,9-11,14-22H2,1-5H3,(H,42,55)(H,43,53)(H,44,51)(H,45,54)/t29?,30?,31-,33-,34-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory potency against HCV NS3 protease				Bioorg Med Chem Lett 14: 4333-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.078 BindingDB Entry DOI: 10.7270/Q2TX3DVP
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535160 (WO2022013684, Example 15) Show SMILES CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	6.14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581849 (WO2022208262, Example 4) Show SMILES CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	6.34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160605 (CHEMBL359505 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...) Show SMILES COc1ccccc1OCCN[C@H]1CC[C@@H](CC1)c1c[nH]c2ccc(F)cc12 |wU:12.12,wD:15.19,(-6.22,2.4,;-7.55,1.61,;-7.55,.09,;-8.91,-.68,;-8.91,-2.24,;-7.55,-2.99,;-6.22,-2.24,;-6.22,-.68,;-4.71,-.37,;-3.68,-1.5,;-2.17,-1.2,;-1.7,.27,;-.19,.6,;.29,2.05,;1.8,2.36,;2.83,1.23,;2.36,-.26,;.85,-.57,;4.32,1.53,;4.95,2.93,;6.47,2.79,;6.79,1.28,;8.13,.53,;8.13,-1.03,;6.79,-1.8,;6.79,-3.34,;5.47,-1.03,;5.47,.51,)| Show InChI InChI=1S/C23H27FN2O2/c1-27-22-4-2-3-5-23(22)28-13-12-25-18-9-6-16(7-10-18)20-15-26-21-11-8-17(24)14-19(20)21/h2-5,8,11,14-16,18,25-26H,6-7,9-10,12-13H2,1H3/t16-,18-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581866 (WO2022208262, Example 42) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	7.05	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535126 ((1R,2S,5S)-6,6-Dimethyl-3-[N-(methylsulfonyl)-L-va...) Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(cccc3s1)C(F)(F)F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	7.74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581867 (WO2022208262, Example 48) Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccccc1F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	7.87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581844 (WO2022208262, Example 10) Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	8.34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581854 (WO2022208262, Example 27) Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	8.84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535168 (WO2022013684, Example 19) Show SMILES CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	9.77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535164 (WO2022013684, Example 16) Show SMILES CCS(=O)(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM535123 ((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...) Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022013684	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...				Citation and Details BindingDB Entry DOI: 10.7270/Q2WD43SW
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM581841 (WO2022208262, Example 5) Show SMILES CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	WIPO WO2022208262	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...				Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VMN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50160606 (3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-pipera...) Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)N3CCN(CC3)c3cccc4OCCOc34)c2c1 |wU:11.14,wD:8.7,(7.68,-3.68,;7.68,-2.14,;9.01,-1.36,;9.01,.19,;7.68,.95,;7.35,2.47,;5.83,2.61,;5.2,1.21,;3.7,.9,;2.67,2.03,;1.15,1.72,;.69,.27,;1.71,-.9,;3.23,-.58,;-.83,-.05,;-1.3,-1.53,;-2.82,-1.83,;-3.85,-.69,;-3.36,.79,;-1.86,1.09,;-5.37,-1.01,;-5.84,-2.46,;-7.36,-2.77,;-8.39,-1.62,;-7.9,-.15,;-8.92,.98,;-8.43,2.47,;-6.91,2.77,;-5.91,1.61,;-6.4,.16,;6.34,.18,;6.34,-1.36,)| Show InChI InChI=1S/C26H30FN3O2/c27-19-6-9-23-21(16-19)22(17-28-23)18-4-7-20(8-5-18)29-10-12-30(13-11-29)24-2-1-3-25-26(24)32-15-14-31-25/h1-3,6,9,16-18,20,28H,4-5,7-8,10-15H2/t18-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50137720 ((1S,3aR,6aS)-2-((S)-3-Methyl-2-{(S)-3-methyl-2-[(p...) Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1 Show InChI InChI=1S/C32H47N7O6/c1-6-8-22(27(40)31(44)35-20-11-12-20)36-30(43)26-21-10-7-9-19(21)16-39(26)32(45)25(18(4)5)38-29(42)24(17(2)3)37-28(41)23-15-33-13-14-34-23/h13-15,17-22,24-26H,6-12,16H2,1-5H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t19-,21-,22?,24-,25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratory Curated by ChEMBL					Assay Description Inhibitory activity of the compound against cathepsin L				Bioorg Med Chem Lett 14: 257-61 (2003) BindingDB Entry DOI: 10.7270/Q20P0ZDG
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160610 (CHEMBL178304 | [2-(2,3-Dihydro-benzo[1,4]dioxin-5-...) Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)NCCOc3cccc4OCCOc34)c2c1 |wU:8.7,11.14,(7.58,-3.4,;7.58,-1.87,;8.92,-1.08,;8.92,.47,;7.58,1.23,;7.26,2.74,;5.71,2.89,;5.11,1.49,;3.59,1.17,;2.56,2.31,;1.06,2,;.57,.54,;1.62,-.62,;3.12,-.29,;-.93,.21,;-1.42,-1.25,;-2.91,-1.57,;-3.94,-.41,;-5.46,-.75,;-5.46,-2.29,;-6.8,-3.06,;-8.13,-2.29,;-8.13,-.75,;-9.46,,;-9.46,1.54,;-8.13,2.31,;-6.8,1.54,;-6.82,.02,;6.25,.46,;6.25,-1.08,)| Show InChI InChI=1S/C24H27FN2O3/c25-17-6-9-21-19(14-17)20(15-27-21)16-4-7-18(8-5-16)26-10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-3,6,9,14-16,18,26-27H,4-5,7-8,10-13H2/t16-,18+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50160607 (CHEMBL178467 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...) Show SMILES Fc1ccc2[nH]cc([C@@H]3CC[C@@H](CC3)NCCOc3cccc4[nH]ccc34)c2c1 |wU:8.7,11.14,(7.29,-3.35,;7.29,-1.79,;8.62,-1.03,;8.62,.53,;7.29,1.29,;6.96,2.81,;5.43,2.97,;4.81,1.55,;3.29,1.24,;2.26,2.38,;.76,2.06,;.27,.6,;1.32,-.56,;2.82,-.24,;-1.23,.27,;-1.72,-1.19,;-3.22,-1.5,;-4.25,-.36,;-5.77,-.69,;-5.77,-2.23,;-7.11,-3,;-8.44,-2.23,;-8.47,-.69,;-9.59,.35,;-8.98,1.77,;-7.42,1.58,;-7.12,.09,;5.95,.53,;5.95,-1.03,)| Show InChI InChI=1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes				Bioorg Med Chem Lett 15: 911-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.064 BindingDB Entry DOI: 10.7270/Q2VD6XZH
					More data for this Ligand-Target Pair

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