Compile Data Set for Download or QSAR
Found 7594 Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1a'
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

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(2019-nCoV)
Pfizer

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(PEDV)
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:  0.300nMAssay 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(PEDV)
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:  0.300nMAssay 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(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(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(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-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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510127(Methyl {(2S)-1-[(1R,2S,5S)-2-({(1S)-1-cyano-2-[(3S...)
Show SMILES COC(=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#N)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C23H35N5O5/c1-22(2,3)17(27-21(32)33-6)20(31)28-11-14-15(23(14,4)5)16(28)19(30)26-13(10-24)9-12-7-8-25-18(12)29/h12-17H,7-9,11H2,1-6H3,(H,25,29)(H,26,30)(H,27,32)/t12-,13-,14-,15-,16-,17+/m0/s1
Affinity DataKi:  1nMAssay 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
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.

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(HCoV-229E)
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:  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
Ligand InfoPurchasePDB
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TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer

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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510063(N-[(2S)-1-({(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-3...)
Show SMILES COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C23H28FN5O4/c1-12(2)8-17(22(31)27-14(11-25)9-13-6-7-26-21(13)30)29-23(32)18-10-15-19(33-3)5-4-16(24)20(15)28-18/h4-5,10,12-14,17,28H,6-9H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t13-,14-,17-/m0/s1
Affinity DataKi:  2nMAssay 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
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
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:  3nMAssay 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
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
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510132((1R,2S,5S)-N-{(1 S)-1-Cyano-2-[(3S)-2- oxopyrrolid...)
Show SMILES CC(C)(CO)[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/C23H32F3N5O5/c1-21(2,10-32)16(30-20(36)23(24,25)26)19(35)31-9-13-14(22(13,3)4)15(31)18(34)29-12(8-27)7-11-5-6-28-17(11)33/h11-16,32H,5-7,9-10H2,1-4H3,(H,28,33)(H,29,34)(H,30,36)/t11-,12-,13-,14-,15-,16+/m0/s1
Affinity DataKi:  3nMAssay 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
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM556419(US11351149, Example 95)
Show SMILES COC(=O)N[C@H](C(=O)N([C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H]1C[C@H](CN1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29(13(9-25)7-11-5-6-26-16(11)30)17(31)14-8-12(10-27-14)21(22,23)24/h11-15,27H,5-8,10H2,1-4H3,(H,26,30)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
Affinity DataKi:  3nMAssay 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
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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510129((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3R)-5-hydroxy-2-oxo...)
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]1CC(O)NC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O5/c1-21(2,3)16(30-20(36)23(24,25)26)19(35)31-9-12-14(22(12,4)5)15(31)18(34)28-11(8-27)6-10-7-13(32)29-17(10)33/h10-16,32H,6-7,9H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)/t10-,11+,12+,13?,14+,15+,16-/m1/s1
Affinity DataKi:  3nMAssay 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
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

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.

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:  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(IBV)
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:  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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM556406(US11351149, Example 85)
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]1CC(=O)NC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H30F3N5O5/c1-21(2,3)16(30-20(36)23(24,25)26)19(35)31-9-12-14(22(12,4)5)15(31)18(34)28-11(8-27)6-10-7-13(32)29-17(10)33/h10-12,14-16H,6-7,9H2,1-5H3,(H,28,34)(H,30,36)(H,29,32,33)/t10-,11+,12+,14+,15+,16-/m1/s1
Affinity DataKi:  4nMAssay 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
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM556413(US11351149, Example 92)
Show SMILES Cc1ccc(CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)C(C)(C)C)cc1
Show InChI InChI=1S/C28H36F3N5O4/c1-16-5-7-17(8-6-16)11-22(37)35-23(27(2,3)4)26(40)36-15-19(28(29,30)31)13-21(36)25(39)34-20(14-32)12-18-9-10-33-24(18)38/h5-8,18-21,23H,9-13,15H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t18-,19+,20-,21-,23+/m0/s1
Affinity DataKi:  4nMAssay 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
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM556398(US11351149, Example 77)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N([C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H]1C[C@H](CN1)C(F)(F)F
Show InChI InChI=1S/C21H27F6N5O4/c1-19(2,3)14(31-18(36)21(25,26)27)17(35)32(12(8-28)6-10-4-5-29-15(10)33)16(34)13-7-11(9-30-13)20(22,23)24/h10-14,30H,4-7,9H2,1-3H3,(H,29,33)(H,31,36)/t10-,11+,12-,13-,14+/m0/s1
Affinity DataKi:  4nMAssay 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
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

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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510126((1R,2S,5S)-N-{(1 S)-1-Cyano-2-[(3S)-2-oxopyrrolidi...)
Show SMILES CNC(=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#N)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C23H36N6O4/c1-22(2,3)17(28-21(33)25-6)20(32)29-11-14-15(23(14,4)5)16(29)19(31)27-13(10-24)9-12-7-8-26-18(12)30/h12-17H,7-9,11H2,1-6H3,(H,26,30)(H,27,31)(H2,25,28,33)/t12-,13-,14-,15-,16-,17+/m0/s1
Affinity DataKi:  5nMAssay 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
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510068(N-[(2S)-1-({(1 S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-...)
Show SMILES COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
Show InChI InChI=1S/C24H30FN5O4/c1-24(2,3)11-18(23(33)28-14(12-26)9-13-7-8-27-21(13)31)30-22(32)17-10-15-19(34-4)6-5-16(25)20(15)29-17/h5-6,10,13-14,18,29H,7-9,11H2,1-4H3,(H,27,31)(H,28,33)(H,30,32)/t13-,14-,18-/m0/s1
Affinity DataKi:  5nMAssay 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
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 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510136((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@H](CC1CCC1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C24H32F3N5O4/c1-23(2)15-11-32(21(35)16(8-12-4-3-5-12)31-22(36)24(25,26)27)18(17(15)23)20(34)30-14(10-28)9-13-6-7-29-19(13)33/h12-18H,3-9,11H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t13-,14-,15-,16-,17-,18-/m0/s1
Affinity DataKi:  6nMAssay 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
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer

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
In DepthDetails PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Pfizer

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

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
In DepthDetails PubMed
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510137((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin...)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C(=O)[C@@H](CC1CCC1)NC(=O)C(F)(F)F
Show InChI InChI=1S/C24H32F3N5O4/c1-23(2)15-11-32(21(35)16(8-12-4-3-5-12)31-22(36)24(25,26)27)18(17(15)23)20(34)30-14(10-28)9-13-6-7-29-19(13)33/h12-18H,3-9,11H2,1-2H3,(H,29,33)(H,30,34)(H,31,36)/t13-,14-,15-,16+,17-,18-/m0/s1
Affinity DataKi:  7nMAssay 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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