Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM420978'   

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)	BDBM420978 (US9975885, Compound 33) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	500	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)	BDBM420978 (US9975885, Compound 33) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	600	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-NL63)	BDBM420978 (US9975885, Compound 33) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)	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 (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM420978 (US9975885, Compound 33) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	4.20E+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)	BDBM420978 (US9975885, Compound 33) Show SMILES O=C(Cn1nnc2ccccc12)N(C(C(=O)NC1CCCC1)c1ccsc1)c1ccc(NC(=O)C2CC2)cc1 Show InChI InChI=1S/C29H30N6O3S/c36-26(17-34-25-8-4-3-7-24(25)32-33-34)35(23-13-11-22(12-14-23)30-28(37)19-9-10-19)27(20-15-16-39-18-20)29(38)31-21-5-1-2-6-21/h3-4,7-8,11-16,18-19,21,27H,1-2,5-6,9-10,17H2,(H,30,37)(H,31,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	7.30E+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