Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM420960'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (BtCoV)	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	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 (BtCoV)	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	2.90E+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-OC43)	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	3.90E+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