Compile Data Set for Download or QSAR
Found 7428 Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab'
TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0330nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.0340nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.120nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.270nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.270nMAssay Description:The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(PEDV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.300nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(PEDV)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.300nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-OC43)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-OC43)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.510nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.740nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-NL63)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.770nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(BtCoV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.800nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-NL63)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.800nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-HKU1)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.850nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-HKU1)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  0.900nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(MHV-A59)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  1.20nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(MHV-A59)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  1.20nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-229E)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  1.5nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(HCoV-229E)
Pfizer Inc.

WIPO
LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  1.5nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535166(WO2022013684, Example 18)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C29H39N5O6S2/c1-28(2,3)23(33-42(6,39)40)27(38)34-14-16-20(29(16,4)5)21(34)25(37)31-18(13-15-11-12-30-24(15)36)22(35)26-32-17-9-7-8-10-19(17)41-26/h7-10,15-16,18,20-21,23,33H,11-14H2,1-6H3,(H,30,36)(H,31,37)/t15-,16-,18-,20-,21-,23+/m0/s1
Affinity DataKi:  1.55nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512405(acs.jmedchem.1c00409_ST.2)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-34(46)30(21(3)4)40-29(42)19-47-24-11-9-10-23(18-24)41(5)6)33(45)37-26(17-22-14-15-36-32(22)44)31(43)35-39-25-12-7-8-13-28(25)48-35/h7-13,18,20-22,26-27,30H,14-17,19H2,1-6H3,(H,36,44)(H,37,45)(H,38,46)(H,40,42)/t22-,26-,27-,30-/m1/s1
Affinity DataKi:  3nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429243(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
Affinity DataKi:  3nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429243(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
Affinity DataKi:  3.10nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM496902(PF-07321332 | US11351149, Example 13 | WO202125064...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
Affinity DataKi:  3.11nMAssay Description:The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...More data for this Ligand-Target Pair
In DepthDetails
TargetReplicase polyprotein 1ab(IBV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  4nMAssay Description:PF-00835231 was evaluated against 3CLpro from a variety of other coronaviruses representing alpha, beta and gamma groups of Coronaviridae, using bioc...More data for this Ligand-Target Pair
Ligand InfoPurchasePDB
TargetReplicase polyprotein 1ab(IBV)
Pfizer Inc.

LigandPNGBDBM420298(PF-00835231 | PF-0835231 | WO2005113580-Ex-02 | WO...)
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(=O)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
Affinity DataKi:  4nMAssay Description:Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...More data for this Ligand-Target Pair
Ligand InfoPurchasePDB
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512689(acs.jmedchem.1c00409_ST.283)
Show SMILES COc1ccccc1OCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C34H43N5O7S/c1-19(2)16-24(37-33(44)29(20(3)4)39-28(40)18-46-26-12-8-7-11-25(26)45-5)32(43)36-23(17-21-14-15-35-31(21)42)30(41)34-38-22-10-6-9-13-27(22)47-34/h6-13,19-21,23-24,29H,14-18H2,1-5H3,(H,35,42)(H,36,43)(H,37,44)(H,39,40)/t21-,23-,24-,29-/m1/s1
Affinity DataKi:  4.10nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM512406(acs.jmedchem.1c00409_ST.3)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m1/s1
Affinity DataKi:  4.10nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6nMAssay Description:This is a review article.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535159(WO2022013684, Example 14)
Show SMILES CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C32H43N5O5S/c1-16(2)26(39)36-25(31(3,4)5)30(42)37-15-18-22(32(18,6)7)23(37)28(41)34-20(14-17-12-13-33-27(17)40)24(38)29-35-19-10-8-9-11-21(19)43-29/h8-11,16-18,20,22-23,25H,12-15H2,1-7H3,(H,33,40)(H,34,41)(H,36,39)/t17-,18-,20-,22-,23-,25+/m0/s1
Affinity DataKi:  6.02nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535160(WO2022013684, Example 15)
Show SMILES CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C31H41N5O5S/c1-7-21(37)35-25(30(2,3)4)29(41)36-15-17-22(31(17,5)6)23(36)27(40)33-19(14-16-12-13-32-26(16)39)24(38)28-34-18-10-8-9-11-20(18)42-28/h8-11,16-17,19,22-23,25H,7,12-15H2,1-6H3,(H,32,39)(H,33,40)(H,35,37)/t16-,17-,19-,22-,23-,25+/m0/s1
Affinity DataKi:  6.14nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429242(acs.jmedchem.1c00409_ST.4 | jm5b01461, Compound 59)
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(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/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/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
Affinity DataKi:  6.30nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535290(WO2022021841, 37)
Show SMILES Fc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H]3C2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20+,22?/m0/s1
Affinity DataKi:  7nMAssay Description:SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMAssay Description:This is a review article. Please point to the original journal.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM429296(jm5b01461, Compound 116)
Show SMILES O=C(On1nnc2ccccc12)C(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C16H10N4O3/c21-15(11-5-6-12-10(9-11)7-8-17-12)16(22)23-20-14-4-2-1-3-13(14)18-19-20/h1-9,17H
Affinity DataKi:  7.5nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMpH: 7.5Assay Description:Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
Michigan State University

LigandPNGBDBM59242(Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
Affinity DataKi:  7.5nMAssay Description:This is a review article.More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535126((1R,2S,5S)-6,6-Dimethyl-3-[N-(methylsulfonyl)-L-va...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(cccc3s1)C(F)(F)F)C2(C)C
Show InChI InChI=1S/C29H36F3N5O6S2/c1-13(2)20(36-45(5,42)43)27(41)37-12-16-19(28(16,3)4)22(37)25(40)34-17(11-14-9-10-33-24(14)39)23(38)26-35-21-15(29(30,31)32)7-6-8-18(21)44-26/h6-8,13-14,16-17,19-20,22,36H,9-12H2,1-5H3,(H,33,39)(H,34,40)/t14-,16-,17-,19-,20-,22-/m0/s1
Affinity DataKi:  7.74nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM496900(science.abl4784, 4)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C28H37N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-22,32H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21+,22-/m1/s1
Affinity DataKi:  7.93nMAssay Description:The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM423466(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
Affinity DataKi:  8.30nM IC50: 8.5nMAssay Description:The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535324(WO2022021841, 43)
Show SMILES CC1(C)[C@H]2CN(C([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(Cl)cc1
Show InChI InChI=1S/C23H28ClN3O5/c1-23(2)17-10-27(18(29)12-32-16-5-3-14(24)4-6-16)20(19(17)23)22(31)26-15(11-28)9-13-7-8-25-21(13)30/h3-6,11,13,15,17,19-20H,7-10,12H2,1-2H3,(H,25,30)(H,26,31)/t13-,15-,17-,19-,20?/m0/s1
Affinity DataKi:  9nMAssay Description:SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535264(WO2022021841, 26)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3C2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21?/m0/s1
Affinity DataKi:  9nMAssay Description:SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535192(WO2022021841, 6)
Show SMILES CC1CNC(=O)[C@@H]1C[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)COc1ccc(Cl)cc1Cl)C2(C)C)C(=O)CF
Show InChI InChI=1S/C25H30Cl2FN3O5/c1-12-9-29-23(34)14(12)7-17(18(32)8-28)30-24(35)22-21-15(25(21,2)3)10-31(22)20(33)11-36-19-5-4-13(26)6-16(19)27/h4-6,12,14-15,17,21-22H,7-11H2,1-3H3,(H,29,34)(H,30,35)/t12?,14-,15+,17+,21+,22?/m1/s1
Affinity DataKi:  9nMAssay Description:SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535168(WO2022013684, Example 19)
Show SMILES CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C30H39N5O5S/c1-15(36)32-24(29(2,3)4)28(40)35-14-17-21(30(17,5)6)22(35)26(39)33-19(13-16-11-12-31-25(16)38)23(37)27-34-18-9-7-8-10-20(18)41-27/h7-10,16-17,19,21-22,24H,11-14H2,1-6H3,(H,31,38)(H,32,36)(H,33,39)/t16-,17-,19-,21-,22-,24+/m0/s1
Affinity DataKi:  9.77nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535807(WO2022021841, 46)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@@H]2CCC[C@H]2CN1C(=O)COc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C29H33N3O5/c33-17-23(14-21-12-13-30-28(21)35)31-29(36)27-25-11-5-9-22(25)16-32(27)26(34)18-37-24-10-4-8-20(15-24)19-6-2-1-3-7-19/h1-4,6-8,10,15,17,21-23,25,27H,5,9,11-14,16,18H2,(H,30,35)(H,31,36)/t21-,22-,23-,25+,27?/m0/s1
Affinity DataKi:  10nMAssay Description:SARS-CoV-2 Mpro (final concentration 750 nM) plus every compound in 25 uL of buffer (20 mM Tris-HCl, pH 7.5, 150mM NaCl,1mM EDTA,2mM DT...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer Inc.

LigandPNGBDBM535164(WO2022013684, Example 16)
Show SMILES CCS(=O)(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
Show InChI InChI=1S/C29H39N5O6S2/c1-6-42(39,40)33-22(15(2)3)28(38)34-14-17-21(29(17,4)5)23(34)26(37)31-19(13-16-11-12-30-25(16)36)24(35)27-32-18-9-7-8-10-20(18)41-27/h7-10,15-17,19,21-23,33H,6,11-14H2,1-5H3,(H,30,36)(H,31,37)/t16-,17-,19-,21-,22-,23-/m0/s1
Affinity DataKi:  10nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
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