Compile Data Set for Download or QSAR

PubMed code 34213885

Found 38 hits of Enzyme Inhibition Constant Data   

TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476929(SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 49nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476928(SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 52nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476949(SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1
Affinity DataIC50: 53nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476948(SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1
Affinity DataIC50: 55nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476939(SARS-CoV-2 3CLpro Inhibitors 3f)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t13?,14?,15?,16?,17-,18?,21?/m0/s1
Affinity DataIC50: 58nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Middle East respiratory syndrome-related coronavir...)
Wichita State University

LigandPNGBDBM476938(SARS-CoV-2 3CLpro Inhibitors 2f)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C22H35N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h11,13-19H,3-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1
Affinity DataIC50: 63nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476939(SARS-CoV-2 3CLpro Inhibitors 3f)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t13?,14?,15?,16?,17-,18?,21?/m0/s1
Affinity DataIC50: 100nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476938(SARS-CoV-2 3CLpro Inhibitors 2f)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C22H35N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h11,13-19H,3-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1
Affinity DataIC50: 140nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476949(SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1
Affinity DataIC50: 150nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476929(SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 170nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476948(SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1
Affinity DataIC50: 180nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476928(SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 180nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476953(SARS-CoV-2 3CLpro Inhibitors 3m)
Show SMILES CC(C)C[C@H](NC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C26H43N3O8S/c1-15(2)7-20(23(31)28-21(24(32)38(34,35)36)11-19-3-5-27-22(19)30)29-25(33)37-6-4-26-12-16-8-17(13-26)10-18(9-16)14-26/h15-21,24,32H,3-14H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/p-1/t16?,17?,18?,19?,20-,21?,24?,26?/m0/s1
Affinity DataIC50: 250nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476936(SARS-CoV-2 3CLpro Inhibitors 2e)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC1C=C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C22H33N3O5/c1-13(2)7-19(21(28)24-18(11-26)10-16-5-6-23-20(16)27)25-22(29)30-12-17-9-14-3-4-15(17)8-14/h3-4,11,13-19H,5-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14?,15?,16?,17?,18?,19-/m0/s1
Affinity DataIC50: 260nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476933(SARS-CoV-2 3CLpro Inhibitors 3c | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 260nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476944(SARS-CoV-2 3CLpro Inhibitors 2i | SARS-CoV-2 3CLpr...)
Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C=O)(CC1)CC2
Show InChI InChI=1S/C28H47N3O5/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)19-36-26(35)31-23(16-20(2)3)25(34)30-22(18-32)17-21-7-15-29-24(21)33/h18,20-23H,4-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21?,22?,23-,27?,28?/m0/s1
Affinity DataIC50: 270nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476949(SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1
Affinity DataIC50: 270nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476952(SARS-CoV-2 3CLpro Inhibitors 2m)
Show SMILES CC(C)C[C@H](NC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C26H41N3O5/c1-16(2)7-22(24(32)28-21(15-30)11-20-3-5-27-23(20)31)29-25(33)34-6-4-26-12-17-8-18(13-26)10-19(9-17)14-26/h15-22H,3-14H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t17?,18?,19?,20?,21?,22-,26?/m0/s1
Affinity DataIC50: 270nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476932(SARS-CoV-2 3CLpro Inhibitors 2c | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H37N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,13,15-21H,5-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 280nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476937(SARS-CoV-2 3CLpro Inhibitors 3e)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC1C=C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/p-1/t13?,14?,15?,16?,17-,18?,21?/m0/s1
Affinity DataIC50: 280nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476948(SARS-CoV-2 3CLpro Inhibitors 2k | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H39N3O5/c1-15(2)5-21(23(31)27-20(13-29)9-19-3-4-26-22(19)30)28-24(32)33-14-25-10-16-6-17(11-25)8-18(7-16)12-25/h13,15-21H,3-12,14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20?,21-,25?/m0/s1
Affinity DataIC50: 290nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476928(SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 290nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476929(SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 290nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476933(SARS-CoV-2 3CLpro Inhibitors 3c | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 300nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476945(SARS-CoV-2 3CLpro Inhibitors 3i | SARS-CoV-2 3CLpr...)
Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(O)S([O-])(=O)=O)(CC1)CC2
Show InChI InChI=1S/C28H49N3O8S/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)18-39-26(35)31-21(16-19(2)3)24(33)30-22(25(34)40(36,37)38)17-20-7-15-29-23(20)32/h19-22,25,34H,4-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38)/p-1/t20?,21-,22?,25?,27?,28?/m0/s1
Affinity DataIC50: 300nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476944(SARS-CoV-2 3CLpro Inhibitors 2i | SARS-CoV-2 3CLpr...)
Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C=O)(CC1)CC2
Show InChI InChI=1S/C28H47N3O5/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)19-36-26(35)31-23(16-20(2)3)25(34)30-22(18-32)17-21-7-15-29-24(21)33/h18,20-23H,4-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21?,22?,23-,27?,28?/m0/s1
Affinity DataIC50: 310nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476932(SARS-CoV-2 3CLpro Inhibitors 2c | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H37N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,13,15-21H,5-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 310nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476945(SARS-CoV-2 3CLpro Inhibitors 3i | SARS-CoV-2 3CLpr...)
Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(O)S([O-])(=O)=O)(CC1)CC2
Show InChI InChI=1S/C28H49N3O8S/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)18-39-26(35)31-21(16-19(2)3)24(33)30-22(25(34)40(36,37)38)17-20-7-15-29-23(20)32/h19-22,25,34H,4-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,35)(H,36,37,38)/p-1/t20?,21-,22?,25?,27?,28?/m0/s1
Affinity DataIC50: 310nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476943(SARS-CoV-2 3CLpro Inhibitors 3h)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C29H42N4O10S/c1-17(2)12-23(26(35)31-24(27(36)44(39,40)41)13-19-10-11-30-25(19)34)32-28(37)43-22-14-20-8-9-21(15-22)33(20)29(38)42-16-18-6-4-3-5-7-18/h3-7,17,19-24,27,36H,8-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)(H,39,40,41)/p-1/t19?,20?,21?,22?,23-,24?,27?/m0/s1
Affinity DataIC50: 370nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476942(SARS-CoV-2 3CLpro Inhibitors 2h)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C29H40N4O7/c1-18(2)12-25(27(36)31-21(16-34)13-20-10-11-30-26(20)35)32-28(37)40-24-14-22-8-9-23(15-24)33(22)29(38)39-17-19-6-4-3-5-7-19/h3-7,16,18,20-25H,8-15,17H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t20?,21?,22?,23?,24?,25-/m0/s1
Affinity DataIC50: 390nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476954(SARS-CoV-2 3CLpro Inhibitors 2n | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20-,24?,25?/m0/s1
Affinity DataIC50: 740nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476955(SARS-CoV-2 3CLpro Inhibitors 3n | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H41N3O9S/c1-14(2)5-18(21(30)27-19(22(31)38(34,35)36)7-17-3-4-26-20(17)29)28-23(32)37-13-24-8-15-6-16(9-24)11-25(33,10-15)12-24/h14-19,22,31,33H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,34,35,36)/p-1/t15?,16?,17?,18-,19?,22?,24?,25?/m0/s1
Affinity DataIC50: 780nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476954(SARS-CoV-2 3CLpro Inhibitors 2n | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H39N3O6/c1-15(2)5-20(22(31)27-19(12-29)7-18-3-4-26-21(18)30)28-23(32)34-14-24-8-16-6-17(9-24)11-25(33,10-16)13-24/h12,15-20,33H,3-11,13-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16?,17?,18?,19?,20-,24?,25?/m0/s1
Affinity DataIC50: 820nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476955(SARS-CoV-2 3CLpro Inhibitors 3n | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H41N3O9S/c1-14(2)5-18(21(30)27-19(22(31)38(34,35)36)7-17-3-4-26-20(17)29)28-23(32)37-13-24-8-15-6-16(9-24)11-25(33,10-15)12-24/h14-19,22,31,33H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,34,35,36)/p-1/t15?,16?,17?,18-,19?,22?,24?,25?/m0/s1
Affinity DataIC50: 1.03E+3nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476941(SARS-CoV-2 3CLpro Inhibitors 3g)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(C)(C)C)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C25H44N4O8S/c1-14(2)10-19(22(31)27-20(23(32)38(34,35)36)11-15-8-9-26-21(15)30)28-24(33)37-18-12-16-6-7-17(13-18)29(16)25(3,4)5/h14-20,23,32H,6-13H2,1-5H3,(H,26,30)(H,27,31)(H,28,33)(H,34,35,36)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataIC50: 1.71E+3nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476940(SARS-CoV-2 3CLpro Inhibitors 2g)
Show SMILES CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(C)(C)C)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C25H42N4O5/c1-15(2)10-21(23(32)27-17(14-30)11-16-8-9-26-22(16)31)28-24(33)34-20-12-18-6-7-19(13-20)29(18)25(3,4)5/h14-21H,6-13H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataIC50: 1.90E+3nMAssay Description:Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476929(SARS-CoV-2 3CLpro Inhibitors 3a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15?,16?,17?,18?,19-,20?,23?/m0/s1
Affinity DataEC50:  32nMAssay Description:Compounds 2a and 3a were investigated for their antiviral activity against the replication of SARS-CoV-2. Briefly, confluent Vero E6 cells were inocu...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Wichita State University

LigandPNGBDBM476928(SARS-CoV-2 3CLpro Inhibitors 2a | SARS-CoV-2 3CLpr...)
Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CCCC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O
Show InChI InChI=1S/C24H39N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h13,15-21H,3-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1
Affinity DataEC50:  35nMAssay Description:Compounds 2a and 3a were investigated for their antiviral activity against the replication of SARS-CoV-2. Briefly, confluent Vero E6 cells were inocu...More data for this Ligand-Target Pair
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* indicates data uncertainty>20%