Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'higashi-kuwata' and Initial = 'n'   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561628 (CHEMBL4800615) Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561630 (CHEMBL4743665) Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:7:6:48.49.1:46,2:1:6.4:46,THB:3:4:48.49.1:46| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561627 (CHEMBL4744116) Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561629 (CHEMBL4740468) Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:2:1:6.4:44,7:6:46.47.1:44,THB:3:4:46.47.1:44| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561623 (CHEMBL256107 | GRL-0026A) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561626 (CHEMBL4763723) Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561624 (CHEMBL4764958) Show SMILES [H][C@]12OCC[C@@]1([H])[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CO2 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496891 (GRL-2420) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50561625 (CHEMBL4784475) Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	284	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 protease by fluorescence based assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00670 BindingDB Entry DOI: 10.7270/Q2GF0Z75
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496875 (indole chloropyridinyl-ester derived, 7d) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1 Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496873 (indole chloropyridinyl-ester derived, 7b) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					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	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/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	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496871 (indole chloropyridinyl-ester derived, 2) Show SMILES Clc1cncc(OC(=O)c2cccc3NCCc23)c1 Show InChI InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496881 (indole chloropyridinyl-ester derived, 7j) Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]cnc23)c1 Show InChI InChI=1S/C13H8ClN3O2/c14-8-4-9(6-15-5-8)19-13(18)10-2-1-3-11-12(10)17-7-16-11/h1-7H,(H,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496876 (indole chloropyridinyl-ester derived, 7e) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1 Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496884 (indole chloropyridinyl-ester derived, 7m) Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1 Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	419	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496877 (indole chloropyridinyl-ester derived, 7f) Show SMILES Cc1c[nH]c2cccc(C(=O)Oc3cncc(Cl)c3)c12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-18-13-4-2-3-12(14(9)13)15(19)20-11-5-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496882 (indole chloropyridinyl-ester derived, 7k) Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	489	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496879 (indole chloropyridinyl-ester derived, 7h) Show SMILES Cc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1 Show InChI InChI=1S/C15H11ClN2O2/c1-9-4-13(12-2-3-18-14(12)5-9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496880 (indole chloropyridinyl-ester derived, 7i) Show SMILES Fc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1 Show InChI InChI=1S/C14H8ClFN2O2/c15-8-3-10(7-17-6-8)20-14(19)12-4-9(16)5-13-11(12)1-2-18-13/h1-7,18H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496874 (indole chloropyridinyl-ester derived, 7c) Show SMILES COc1cccc2[nH]c(cc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C15H11ClN2O3/c1-20-14-4-2-3-12-11(14)6-13(18-12)15(19)21-10-5-9(16)7-17-8-10/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496883 (indole chloropyridinyl-ester derived, 7l) Show SMILES Clc1cncc(OC(=O)c2cccc3ncoc23)c1 Show InChI InChI=1S/C13H7ClN2O3/c14-8-4-9(6-15-5-8)19-13(17)10-2-1-3-11-12(10)18-7-16-11/h1-7H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496888 (indole chloropyridinyl-ester derived, 9d) Show SMILES Cc1c(Cl)cncc1OC(=O)c1cccc2[nH]ccc12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496890 (indole chloropyridinyl-ester derived, 9f) Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]cnc23)cc1Cl Show InChI InChI=1S/C14H10ClN3O2/c1-8-11(15)5-9(6-16-8)20-14(19)10-3-2-4-12-13(10)18-7-17-12/h2-7H,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496878 (indole chloropyridinyl-ester derived, 7g) Show SMILES Cc1ccc2[nH]ccc2c1C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C15H11ClN2O2/c1-9-2-3-13-12(4-5-18-13)14(9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496889 (indole chloropyridinyl-ester derived, 9e) Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]ccc23)cc1Cl Show InChI InChI=1S/C15H11ClN2O2/c1-9-13(16)7-10(8-18-9)20-15(19)12-3-2-4-14-11(12)5-6-17-14/h2-8,17H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496887 (indole chloropyridinyl-ester derived, 9c) Show SMILES Cc1ncc(Cl)cc1OC(=O)c1cccc2[nH]ccc12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-14(7-10(16)8-18-9)20-15(19)12-3-2-4-13-11(12)5-6-17-13/h2-8,17H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496885 (indole chloropyridinyl-ester derived, 9a) Show SMILES Clc1cncc(NC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C14H10ClN3O/c15-9-6-10(8-16-7-9)18-14(19)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496886 (indole chloropyridinyl-ester derived, 9b) Show SMILES Clc1cccc(OC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C15H10ClNO2/c16-10-3-1-4-11(9-10)19-15(18)13-5-2-6-14-12(13)7-8-17-14/h1-9,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496891 (GRL-2420) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496890 (indole chloropyridinyl-ester derived, 9f) Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]cnc23)cc1Cl Show InChI InChI=1S/C14H10ClN3O2/c1-8-11(15)5-9(6-16-8)20-14(19)10-3-2-4-12-13(10)18-7-17-12/h2-7H,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496889 (indole chloropyridinyl-ester derived, 9e) Show SMILES Cc1ncc(OC(=O)c2cccc3[nH]ccc23)cc1Cl Show InChI InChI=1S/C15H11ClN2O2/c1-9-13(16)7-10(8-18-9)20-15(19)12-3-2-4-14-11(12)5-6-17-14/h2-8,17H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496888 (indole chloropyridinyl-ester derived, 9d) Show SMILES Cc1c(Cl)cncc1OC(=O)c1cccc2[nH]ccc12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496887 (indole chloropyridinyl-ester derived, 9c) Show SMILES Cc1ncc(Cl)cc1OC(=O)c1cccc2[nH]ccc12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-14(7-10(16)8-18-9)20-15(19)12-3-2-4-13-11(12)5-6-17-13/h2-8,17H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496886 (indole chloropyridinyl-ester derived, 9b) Show SMILES Clc1cccc(OC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C15H10ClNO2/c16-10-3-1-4-11(9-10)19-15(18)13-5-2-6-14-12(13)7-8-17-14/h1-9,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496885 (indole chloropyridinyl-ester derived, 9a) Show SMILES Clc1cncc(NC(=O)c2cccc3[nH]ccc23)c1 Show InChI InChI=1S/C14H10ClN3O/c15-9-6-10(8-16-7-9)18-14(19)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496884 (indole chloropyridinyl-ester derived, 7m) Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1 Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496883 (indole chloropyridinyl-ester derived, 7l) Show SMILES Clc1cncc(OC(=O)c2cccc3ncoc23)c1 Show InChI InChI=1S/C13H7ClN2O3/c14-8-4-9(6-15-5-8)19-13(17)10-2-1-3-11-12(10)18-7-16-11/h1-7H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496882 (indole chloropyridinyl-ester derived, 7k) Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.71E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496881 (indole chloropyridinyl-ester derived, 7j) Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]cnc23)c1 Show InChI InChI=1S/C13H8ClN3O2/c14-8-4-9(6-15-5-8)19-13(18)10-2-1-3-11-12(10)17-7-16-11/h1-7H,(H,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496880 (indole chloropyridinyl-ester derived, 7i) Show SMILES Fc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1 Show InChI InChI=1S/C14H8ClFN2O2/c15-8-3-10(7-17-6-8)20-14(19)12-4-9(16)5-13-11(12)1-2-18-13/h1-7,18H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496879 (indole chloropyridinyl-ester derived, 7h) Show SMILES Cc1cc(C(=O)Oc2cncc(Cl)c2)c2cc[nH]c2c1 Show InChI InChI=1S/C15H11ClN2O2/c1-9-4-13(12-2-3-18-14(12)5-9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496878 (indole chloropyridinyl-ester derived, 7g) Show SMILES Cc1ccc2[nH]ccc2c1C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C15H11ClN2O2/c1-9-2-3-13-12(4-5-18-13)14(9)15(19)20-11-6-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496877 (indole chloropyridinyl-ester derived, 7f) Show SMILES Cc1c[nH]c2cccc(C(=O)Oc3cncc(Cl)c3)c12 Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-18-13-4-2-3-12(14(9)13)15(19)20-11-5-10(16)7-17-8-11/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.67E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496876 (indole chloropyridinyl-ester derived, 7e) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1 Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496875 (indole chloropyridinyl-ester derived, 7d) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1 Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496874 (indole chloropyridinyl-ester derived, 7c) Show SMILES COc1cccc2[nH]c(cc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C15H11ClN2O3/c1-20-14-4-2-3-12-11(14)6-13(18-12)15(19)21-10-5-9(16)7-17-8-10/h2-8,18H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496873 (indole chloropyridinyl-ester derived, 7b) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.98E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/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	Article PubMed	n/a	n/a	n/a	n/a	4.37E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 52 total )  |  Next  |  Last  >>

Jump to: