Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM420954'   

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)	BDBM420954 (US9975885, Compound 15) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	4.00E+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 (BtCoV)	BDBM420954 (US9975885, Compound 15) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	9.60E+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 (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM420954 (US9975885, Compound 15) Show SMILES CC(C)C(=O)Nc1ccc(cc1)N(C(C(=O)NCc1ccccc1)c1cccnc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C32H31N7O3/c1-22(2)31(41)35-25-14-16-26(17-15-25)39(29(40)21-38-28-13-7-6-12-27(28)36-37-38)30(24-11-8-18-33-20-24)32(42)34-19-23-9-4-3-5-10-23/h3-18,20,22,30H,19,21H2,1-2H3,(H,34,42)(H,35,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	1.09E+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