Compile Data Set for Download or QSAR

Found 154 hits with Last Name = 'ippolito' and Initial = 'ja'   

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
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00283 BindingDB Entry DOI: 10.7270/Q21G0R8F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550025 (CHEMBL1923490) Show SMILES Clc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated for 1 hr followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550017 (CHEMBL4751058) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cc(Cl)cc3cc(ccc23)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448369 (Perampanel, 21) Show SMILES Clc1cc(OCc2ccccc2Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448371 (Perampanel, 23) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:20| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448366 (Perampanel, 18 | Perampanel, 19) Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448373 (Perampanel, 25) Show SMILES FC(F)(F)COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:15| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476986 (Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)	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	25	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476992 (Inhibitor 12 of SARS-CoV-2 Mpro) Show SMILES Clc1sccc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H16Cl2N4O4S/c26-17-6-15(7-19(9-17)35-13-14-3-5-36-22(14)27)20-8-16(21-11-29-25(34)30-23(21)32)12-31(24(20)33)18-2-1-4-28-10-18/h1-12H,13H2,(H2,29,30,32,34)	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	27	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476998 (Inhibitor 18 of SARS-CoV-2 Mpro) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)	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	28	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448368 (Perampanel, 20) Show SMILES Fc1cccc(F)c1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:20| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448370 (Perampanel, 22) Show SMILES Fc1ccc(Cl)c(COc2cc(Cl)cc(c2)C2C=C(C(=O)N(C2=O)c2cccnc2)c2c[nH]c(=O)[nH]c2=O)c1 |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476984 (Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...) Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)	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	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448372 (Perampanel, 24) Show SMILES Clc1cc(OC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448366 (Perampanel, 18 | Perampanel, 19) Show SMILES Fc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM222178 (Rilpivirine) Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1 Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM476995 (Inhibitor 15 of SARS-CoV-2 Mpro) Show SMILES FC(F)(F)c1ncsc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H15ClF3N5O4S/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)	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	38	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	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	42	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550020 (CHEMBL4777184) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cc(Cl)cn3cc(cc23)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476999 (Inhibitor 19 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484209 (Inhibitor 17 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C24H18ClF3N4O4/c1-31-13-20(21(33)30-23(31)35)15-9-19(22(34)32(12-15)17-3-2-5-29-11-17)14-7-16(25)10-18(8-14)36-6-4-24(26,27)28/h2-3,5,7-13H,4,6H2,1H3,(H,30,33,35)	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	59	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484208 (Inhibitor 16 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCC4CC4)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)	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	61	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484213 (Inhibitor 21 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C26H16ClF4N5O4S/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)	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	61	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550019 (CHEMBL4797750) Show SMILES Fc1cc(Oc2ccc(OS(F)(=O)=O)cc2OCCn2ccc(=O)[nH]c2=O)c2cc(cn2c1)C#N Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550016 (CHEMBL4797524) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476988 (Inhibitor 9 of SARS-CoV-2 Mpro) Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3	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	83	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476990 (Inhibitor 10 of SARS-CoV-2 Mpro) Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	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	85	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448363 (Perampanel, 16) Show SMILES Cc1ccccc1COc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550014 (CHEMBL4749553) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476994 (Inhibitor 14 of SARS-CoV-2 Mpro) Show SMILES FC(F)(F)c1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H15ClF3N5O5/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)	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	105	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448364 (Perampanel, 17) Show SMILES Cc1cccc(COc2cc(Cl)cc(c2)C2C=C(C(=O)N(C2=O)c2cccnc2)c2c[nH]c(=O)[nH]c2=O)c1 |c:17| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448362 (Perampanel, 15) Show SMILES Clc1cc(OCCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:19| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550022 (CHEMBL4777651) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476981 (Inhibitor 4 of SARS-CoV-2 Mpro) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2	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	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476982 (Inhibitor 5 of SARS-CoV-2 Mpro) Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)	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
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448375 (Perampanel, 27) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:16| Show InChI InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448357 (Perampanel, 11) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448361 (Perampanel, 14) Show SMILES Clc1cc(OCc2ccccc2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484212 (Inhibitor 20 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ocnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C26H16ClF4N5O5/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)	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	130	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476991 (Inhibitor 11 of SARS-CoV-2 Mpro) Show SMILES Cc1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(36-13-29-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	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	131	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476977 (Inhibitor 2 of SARS-CoV-2 Mpro) Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3	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	140	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448349 (Perampanel, 5) Show SMILES CCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H20ClN3O3/c1-2-10-33-21-12-18(11-19(27)13-21)23-14-24(22-8-4-3-6-17(22)15-28)26(32)30(25(23)31)20-7-5-9-29-16-20/h3-9,11-14,16,23H,2,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550021 (CHEMBL4781540) Show SMILES Fc1cc(Oc2ccc(OS(F)(=O)=O)cc2OCCn2ccc(=O)[nH]c2=O)cc(\C=C\C#N)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550014 (CHEMBL4749553) Show SMILES FS(=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	163	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550018 (CHEMBL4782907) Show SMILES Cn1c(=O)ccn(CCOc2cc(OS(F)(=O)=O)ccc2Oc2cccn3cc(cc23)C#N)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	164	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448374 (Perampanel, 26) Show SMILES Clc1cc(OCC2CC2)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1ccccc1C#N |c:15| Show InChI InChI=1S/C27H20ClN3O3/c28-20-10-19(11-22(12-20)34-16-17-7-8-17)24-13-25(23-6-2-1-4-18(23)14-29)27(33)31(26(24)32)21-5-3-9-30-15-21/h1-6,9-13,15,17,24H,7-8,16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476978 (Inhibitor 3 of SARS-CoV-2 Mpro) Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2	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	170	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448359 (Perampanel, 13) Show SMILES CCCC(C)Oc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:15| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50550015 (CHEMBL4745792) Show SMILES Cn1c(=O)ccn(CCOc2cc(OS(F)(=O)=O)ccc2Oc2cc(Cl)cc(c2)C#N)c1=O Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	246	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by su...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00612 BindingDB Entry DOI: 10.7270/Q2ZC86HB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM448358 (Perampanel, 12) Show SMILES CCCCOc1cc(Cl)cc(c1)C1C=C(C(=O)N(C1=O)c1cccnc1)c1c[nH]c(=O)[nH]c1=O |c:14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Inhibition of proteolytic activity was tested using recombinant SARS-CoV-2Mpro, which was expressed and purified as previously described.8,12 For the...				ACS Cent Sci (2021) Article DOI: 10.1021/acscentsci.1c00039 BindingDB Entry DOI: 10.7270/Q20K2CMV
					More data for this Ligand-Target Pair

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