BDBM429464 ML300-based SC inhibitor 8::med.21724, Compound 136

SMILES: O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1

InChI Key: InChIKey=LHBIUOYHJIXRST-UHFFFAOYSA-N

Data: 3 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 429464   

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
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				Med Res Rev (2020) Article DOI: 10.1002/med.21724 BindingDB Entry DOI: 10.7270/Q2JS9ST6
					More data for this Ligand-Target Pair
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021)
					More data for this Ligand-Target Pair
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 × 104 cells per well. Following infection of the cells with...				J Med Chem 64: (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...				J Med Chem 64: (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429464 (ML300-based SC inhibitor 8 | acs.jmedchem.1c00409_...) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021)
					More data for this Ligand-Target Pair