Compile Data Set for Download or QSAR

Found 24 hits of ic50 for UniProtKB: P0C6X4   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM448319 (GC-376 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona					Assay Description Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...				ACS Pharmacol Transl Sci 4: 1408-1421 (2021) Article DOI: 10.1021/acsptsci.1c00099 BindingDB Entry DOI: 10.7270/Q20V8GWQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM484195 (UAWJ9-36-3) Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1 Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona					Assay Description Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...				ACS Pharmacol Transl Sci 4: 1408-1421 (2021) Article DOI: 10.1021/acsptsci.1c00099 BindingDB Entry DOI: 10.7270/Q20V8GWQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM484194 (UAWJ9-36-1) Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1 Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona					Assay Description Enzymatic inhibition of GC-376, UAWJ9-36-1, and UAWJ9-36-3 against Mpro's from all seven human coronaviruses. Data fittings of the proteolytic progre...				ACS Pharmacol Transl Sci 4: 1408-1421 (2021) Article DOI: 10.1021/acsptsci.1c00099 BindingDB Entry DOI: 10.7270/Q20V8GWQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420363 (US9975885, Compound 14) Show SMILES COc1cccc(c1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-16-18-27(19-17-26)40(31(41)22-39-30-15-8-7-14-29(30)37-38-39)32(25-12-9-13-28(20-25)44-3)34(43)35-21-24-10-5-4-6-11-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420986 (US9975885, Compound 39) Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CC1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420352 (US9975885, Compound 13) Show SMILES COc1ccc(cc1)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C(C)C)cc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C34H34N6O4/c1-23(2)33(42)36-26-15-17-27(18-16-26)40(31(41)22-39-30-12-8-7-11-29(30)37-38-39)32(25-13-19-28(44-3)20-14-25)34(43)35-21-24-9-5-4-6-10-24/h4-20,23,32H,21-22H2,1-3H3,(H,35,43)(H,36,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420993 (US9975885, Compound 47) Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCC1)c1cccnc1)C(=O)c1c[nH]cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PDB UniChem	US Patent	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420960 (US9975885, Compound 19) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccc(F)c1)C(=O)Cn1cnc2ccccc12 Show InChI InChI=1S/C34H32FN5O3/c1-23(2)33(42)38-27-15-17-28(18-16-27)40(31(41)21-39-22-37-29-13-6-7-14-30(29)39)32(25-11-8-12-26(35)19-25)34(43)36-20-24-9-4-3-5-10-24/h3-19,22-23,32H,20-21H2,1-2H3,(H,36,43)(H,38,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420996 (US9975885, Compound 77) Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CCCCC1)c1cccnc1)C(=O)c1c[nH]cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PDB UniChem	US Patent	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420988 (US9975885, Compound 41) Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCC1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420990 (US9975885, Compound 43) Show SMILES CC(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420981 (US9975885, Compound 64) Show SMILES CC(C)(C)OC(=O)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1 Show InChI InChI=1S/C30H32N6O5S/c1-30(2,3)41-26(38)16-31-29(40)27(20-14-15-42-18-20)36(22-12-10-21(11-13-22)32-28(39)19-8-9-19)25(37)17-35-24-7-5-4-6-23(24)33-34-35/h4-7,10-15,18-19,27H,8-9,16-17H2,1-3H3,(H,31,40)(H,32,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420987 (US9975885, Compound 40) Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCC1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420349 (US9975885, Compound 6) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1cccnc1)c1cccc(F)c1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C32H30FN7O3/c1-21(2)31(42)36-25-12-14-26(15-13-25)40(29(41)20-39-28-11-4-3-10-27(28)37-38-39)30(23-8-5-9-24(33)17-23)32(43)35-19-22-7-6-16-34-18-22/h3-18,21,30H,19-20H2,1-2H3,(H,35,43)(H,36,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420979 (US9975885, Compound 34) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NCc1cccnc1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C30H27N7O3S/c38-27(18-36-26-6-2-1-5-25(26)34-35-36)37(24-11-9-23(10-12-24)33-29(39)21-7-8-21)28(22-13-15-41-19-22)30(40)32-17-20-4-3-14-31-16-20/h1-6,9-16,19,21,28H,7-8,17-18H2,(H,32,40)(H,33,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420992 (US9975885, Compound 46) Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NC1CC1)c1cccnc1)C(=O)c1c[nH]cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420994 (US9975885, Compound 48) Show SMILES CC(C)(C)c1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)c1c[nH]cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420983 (US9975885, Compound 3P | med.21724, Compound 125) Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420991 (US9975885, Compound 44) Show SMILES CC(C)(C)CNC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C(C)(C)C)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420977 (US9975885, Compound 32) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C27H26N6O3S/c34-24(15-32-23-4-2-1-3-22(23)30-31-32)33(21-11-9-20(10-12-21)28-26(35)17-5-6-17)25(18-13-14-37-16-18)27(36)29-19-7-8-19/h1-4,9-14,16-17,19,25H,5-8,15H2,(H,28,35)(H,29,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420989 (US9975885, Compound 42) Show SMILES CC(C)(C)NC(=O)C(N(C(=O)c1c[nH]cn1)c1ccc(cc1)C1CCCCC1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	1.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420974 (US9975885, Compound 30) Show SMILES CC(C)CNC(=O)C(N(C(=O)Cn1nnc2ccccc12)c1ccc(NC(=O)C2CC2)cc1)c1ccsc1 Show InChI InChI=1S/C28H30N6O3S/c1-18(2)15-29-28(37)26(20-13-14-38-17-20)34(22-11-9-21(10-12-22)30-27(36)19-7-8-19)25(35)16-33-24-6-4-3-5-23(24)31-32-33/h3-6,9-14,17-19,26H,7-8,15-16H2,1-2H3,(H,29,37)(H,30,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420985 (US9975885, Compound 38) Show SMILES CC(C)Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c1cccnc1)C(=O)c1c[nH]cn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420955 (US9975885, Compound 54) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1ccc(OCCCN(C)C)cc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C38H43N7O4/c1-27(2)37(47)40-30-17-19-31(20-18-30)45(35(46)26-44-34-14-9-8-13-33(34)41-42-44)36(38(48)39-25-28-11-6-5-7-12-28)29-15-21-32(22-16-29)49-24-10-23-43(3)4/h5-9,11-22,27,36H,10,23-26H2,1-4H3,(H,39,48)(H,40,47)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PURDUE RESEARCH FOUNDATION US Patent					Assay Description The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following...				US Patent US9975885 (2018) BindingDB Entry DOI: 10.7270/Q2TQ63XX
					More data for this Ligand-Target Pair