Compile Data Set for Download or QSAR

Found 54 hits of ic50 for UniProtKB: P0DTC2   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Spike glycoprotein (2019-nCoV)	BDBM50568789 (Hypocrellin A | Rel-Hypocrellin A) Show SMILES COc1cc(O)c2c3c1c1c(OC)cc(O)c4c1c1c([C@@H](C(C)=O)[C@@](C)(O)Cc(c(OC)c2=O)c31)c(OC)c4=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated t...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c01136 BindingDB Entry DOI: 10.7270/Q2PN99DW
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM50422742 (CHEMBL5274408) Show SMILES O=C1NC(C(=O)N1Cc1ccccc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H18N2O2/c25-20-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)23-21(26)24(20)16-17-10-4-1-5-11-17/h1-15H,16H2,(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM50568790 (CHEMBL4869623) Show SMILES COc1cc(=O)c2c(O)c(OC)c3C[C@](C)(O)[C@@H](C(C)=O)c4c(OC)c(O)c5c6c(c(OC)cc5=O)c1c2c3c46 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated t...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c01136 BindingDB Entry DOI: 10.7270/Q2PN99DW
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM22985 (Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated t...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c01136 BindingDB Entry DOI: 10.7270/Q2PN99DW
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM50568791 (CHEMBL4861894) Show SMILES COC1=C(CC(C)=O)C(=O)c2c(C1=O)c(O)cc(OC)c2-c1c(OC)cc(O)c2C(=O)C(OC)=C(CC(C)=O)C(=O)c12 |c:2,t:35,(26.68,-5.79,;26.67,-7.34,;25.34,-8.11,;25.33,-9.65,;26.66,-10.42,;28,-9.66,;29.34,-10.43,;28.01,-8.11,;24,-10.41,;23.99,-11.95,;22.67,-9.64,;22.67,-8.1,;24,-7.32,;24.01,-5.78,;21.33,-7.33,;21.33,-5.78,;19.99,-8.11,;20,-9.65,;18.67,-10.43,;17.33,-9.67,;21.34,-10.41,;21.34,-11.95,;22.67,-12.71,;24.16,-13.11,;24.56,-14.6,;22.68,-14.26,;21.34,-15.02,;21.34,-16.57,;20.01,-14.26,;18.68,-15.02,;18.69,-16.57,;17.35,-14.26,;16.02,-15.03,;16.02,-16.58,;17.35,-12.72,;16.02,-11.95,;14.68,-12.73,;13.34,-11.96,;14.69,-14.27,;18.68,-11.94,;19.44,-10.6,;20.02,-12.72,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated t...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c01136 BindingDB Entry DOI: 10.7270/Q2PN99DW
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571393 (4-chloro-N-(4-(((3aR,6aS)-tetrahydro-1H-furo[3,4-c...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2C[C@@H]3COC[C@@H]3C2)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571394 (4-chloro-N-(4-((4-hydroxypiperidin-1-yl)methyl)phe...) Show SMILES OC1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571386 (N-(4-((1,4-oxazepan-4-yl)methyl)phenyl)-4-chlorobe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CCCOCC2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM50421867 (CHEMBL216826) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc2c(cc(C)nc12)N(C)C Show InChI InChI=1S/C18H22N6O/c1-10-5-14(24(2)3)13-7-11(8-15(25-4)16(13)22-10)6-12-9-21-18(20)23-17(12)19/h5,7-9H,6H2,1-4H3,(H4,19,20,21,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571386 (N-(4-((1,4-oxazepan-4-yl)methyl)phenyl)-4-chlorobe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CCCOCC2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571390 (N-(4-((7-oxa-2-azaspiro[3.5]nonan-2-yl)methyl)phen...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(C2)CCOCC3)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571396 (4-chloro-N-(4-((4-methylpiperazin-1-yl)methyl)phen...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571387 (N-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(COC3)C2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571389 (2-chloro-N-(4-(morpholinomethyl)phenyl)pyrimidine-...) Show SMILES Clc1ncc(cn1)C(=O)Nc1ccc(CN2CCOCC2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571387 (N-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(COC3)C2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571393 (4-chloro-N-(4-(((3aR,6aS)-tetrahydro-1H-furo[3,4-c...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2C[C@@H]3COC[C@@H]3C2)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571390 (N-(4-((7-oxa-2-azaspiro[3.5]nonan-2-yl)methyl)phen...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(C2)CCOCC3)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571394 (4-chloro-N-(4-((4-hydroxypiperidin-1-yl)methyl)phe...) Show SMILES OC1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571386 (N-(4-((1,4-oxazepan-4-yl)methyl)phenyl)-4-chlorobe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CCCOCC2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571394 (4-chloro-N-(4-((4-hydroxypiperidin-1-yl)methyl)phe...) Show SMILES OC1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571390 (N-(4-((7-oxa-2-azaspiro[3.5]nonan-2-yl)methyl)phen...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(C2)CCOCC3)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571396 (4-chloro-N-(4-((4-methylpiperazin-1-yl)methyl)phen...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571393 (4-chloro-N-(4-(((3aR,6aS)-tetrahydro-1H-furo[3,4-c...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2C[C@@H]3COC[C@@H]3C2)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The SARS-CoV-2 isolate BetaCoV/France/IDF0372/2020 (SARS-CoV-2 Paris) was supplied by the National Reference Centre for Respiratory Viruses hosted by...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571391 (N-(4-((1-oxa-7-azaspiro[4.4]nonan-7-yl)methyl)phen...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CCC3(CCCO3)C2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571392 (N-(4-(((1R,5S)-3-oxa-7-azabicyclo[3.3.1]nonan-7-yl...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2C[C@@H]3COC[C@H](C3)C2)cc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571395 (4-chloro-N-(4-((3-hydroxypyrrolidin-1-yl)methyl)ph...) Show SMILES OC1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571396 (4-chloro-N-(4-((4-methylpiperazin-1-yl)methyl)phen...) Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM83797 (6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2...) Show SMILES CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 Show InChI InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars		n/a	n/a	4.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540829 ((3-(4-chlorophenyl) isoxazol-5-yl) methyl-(2alpha,...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCc1cc(no1)-c1ccc(Cl)cc1 |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM428875 (med.21724, Compound 2) Show SMILES O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM32188 (CLIOQUINOL | Clioquinol (CQ) | TG2-36-2 | cid_2788) Show SMILES Oc1c(I)cc(Cl)c2cccnc12 Show InChI InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of SARS-COV2 ACE2 binding to spike glycoprotein S RBD domain preincubated for 31 mins with RBD followed by protein addition measured after...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01547 BindingDB Entry DOI: 10.7270/Q25H7M47
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571391 (N-(4-((1-oxa-7-azaspiro[4.4]nonan-7-yl)methyl)phen...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CCC3(CCCO3)C2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description After infection, supernatants were removed, and cells were fixed with 4% formaldehyde for 24 hours prior to being removed from the BSL-3 facility. Th...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571387 (N-(4-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)phe...) Show SMILES Clc1ccc(cc1)C(=O)Nc1ccc(CN2CC3(COC3)C2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM571389 (2-chloro-N-(4-(morpholinomethyl)phenyl)pyrimidine-...) Show SMILES Clc1ncc(cn1)C(=O)Nc1ccc(CN2CCOCC2)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Cells were seeded in 24-well plates at a concentration of 7.5×104 cells/well. The following day, serial dilutions were performed in serum-free MEM me...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SN0D6Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM7459 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...) Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540813 (Propargyl- (3beta)-3- hydroxyolean- 12-en-28-oate ...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCC#C |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540821 ((1-(3- methylphenyl)-1H- 1,2,3-triazol- 4-yl)methy...) Show SMILES Cc1cccc(c1)-n1cc(COC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)nn1 |r,t:24| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM7460 (2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	8.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540815 (Propargyl-(2alpha)-2- (propargyloxy)- (3beta)-3-hy...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](OCC#C)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCC#C |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM50590308 (CHEMBL5201689) Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[H][C@@]1([#8]-[#6@@H]-2-[#8]-[#6@@H](-[#6])-[#6@@H](-[#8]S([#8-])(=O)=O)-[#6@@H](-[#8]S([#8-])(=O)=O)-[#6@@H]-2-[#8]S([#8-])(=O)=O)[#6@H](-[#6])-[#8]-[#6@@H](-[#8][C@]2([H])[#6@H](-[#6])-[#8]-[#6@@H](-[#8][C@]3([H])[#6@H](-[#6])-[#8]-[#6@H](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6@@H](-[#8]S([#8-])(=O)=O)-[#6@@H]3-[#8]S([#8-])(=O)=O)-[#6@@H](-[#8]S([#8-])(=O)=O)-[#6@@H]2-[#8]S([#8-])(=O)=O)-[#6@@H](-[#8]S([#8-])(=O)=O)-[#6@@H]1-[#8]S([#8-])(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1039/d1md00264c BindingDB Entry DOI: 10.7270/Q208698Z
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540812 (Maslinic acid | US11266632, Compound 2) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540818 (Propargyl- (2alpha,3beta)-2,3- bis(propargyloxy)- ...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](OCC#C)[C@H](OCC#C)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCC#C |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.08E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540823 ((1-(4- Chlorophenyl)-1H- 1,2,3-triazol- 4-yl)methy...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](OCc6cn(nn6)-c6ccc(Cl)cc6)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCc1cn(nn1)-c1ccc(Cl)cc1 |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.16E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540820 ((1-(3- methylphenyl)-1H- 1,2,3-triazol- 5-yl)methy...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCc1cnnn1-c1ccccc1 |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.32E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540822 ((1-Phenyl-1H- 1,2,3-triazol-4- yl)methyl- (2alpha,...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCc1cn(nn1)-c1ccccc1 |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540817 (Propargyl-(3alpha)-3- (propargyloxy)- (2beta)-2-hy...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OCC#C)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)OCC#C |r,c:10| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540826 ((1-(4- Methoxyphenyl)- 1H-1,2,3- triazol-4-yl)meth...) Show SMILES COc1ccc(cc1)-n1cc(CO[C@@H]2C[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)OCc3cn(nn3)-c3ccc(OC)cc3)C(C)(C)[C@H]2OCc2cn(nn2)-c2ccc(OC)cc2)nn1 |r,t:26| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.37E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540824 ((1-(4- Methoxyphenyl)- 1H-1,2,3- triazol-4-yl)meth...) Show SMILES COc1ccc(cc1)-n1cc(CO[C@H]2[C@H](O)C[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)OCc3cn(nn3)-c3ccc(OC)cc3)C2(C)C)nn1 |r,t:28| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.59E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM540819 ((1-(3- mcthylphenyl)-1H- 1,2,3-triazol- 5-yl)methy...) Show SMILES CC1=CCCC(=C1)n1nncc1COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2 |r,c:5,t:1,27| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.74E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The IC50 values for the tested compounds were determined as previously described [2, 3], with minor modifications. Briefly, in 96-well tissue culture...				Citation and Details BindingDB Entry DOI: 10.7270/Q25H7KG9
					More data for this Ligand-Target Pair
Spike glycoprotein (2019-nCoV)	BDBM11318 (1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9...) Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 Show InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00968 BindingDB Entry DOI: 10.7270/Q27P93C8
					More data for this Ligand-Target Pair

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