SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 296.2
BDBM29569

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tianjin University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay				Bioorg Med Chem 22: 292-302 (2014) Article DOI: 10.1016/j.bmc.2013.11.028 BindingDB Entry DOI: 10.7270/Q25X2CWF
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description This is a review article. Please point to the original journal.				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00409 BindingDB Entry DOI: 10.7270/Q2J1069F
TBA					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
Washington University					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
Washington University					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
Washington University					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	7.4	37
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
Washington University					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM29569 (acs.jmedchem.1c00409_ST.540 \| isatin sulfonamide, ...) Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.4	37
Washington University					Assay Description The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...				J Med Chem 52: 2188-91 (2009) Article DOI: 10.1021/jm900135r BindingDB Entry DOI: 10.7270/Q2B856G4
Washington University					More data for this Ligand-Target Pair