Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 10036   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (PEDV)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-OC43)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-NL63)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (MHV-A59)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-229E)	BDBM420298 (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	PDB MMDB KEGG UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (IBV)	BDBM420298 (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	PDB UniProtKB/SwissProt GoogleScholar	Purchase PDB UniChem	WIPO WO2021205298	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) 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)COP(O)(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	WIPO WO2021205298	137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) 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)COP(O)(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	WIPO WO2021205298	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) 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)COP(O)(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	WIPO WO2021205298	n/a	n/a	n/a	n/a	144	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description The ability of compounds to protect cells against infection by SARS-CoV-2 is measured by a cell viability assay similar to that described in Weislow,...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429505 (Remdesivir | med.21724, Compound 178) Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1 Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar	Purchase PC cid PC sid UniChem	WIPO WO2021205298	n/a	n/a	n/a	n/a	74	n/a	n/a	n/a	n/a
Pfizer Inc. WIPO					Assay Description The ability of compounds to protect cells against infection by SARS-CoV-2 is measured by a cell viability assay similar to that described in Weislow,...				WIPO WO2021205298 (2021)
					More data for this Ligand-Target Pair