SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 264.6
BDBM67750

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

Found 9 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 (2019-nCoV)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
Israel Institution of Biological Research					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
Israel Institution of Biological Research					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2PC30VZ
					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q28C9TQN
					More data for this Ligand-Target Pair
X-box-binding protein 1 (Homo sapiens (Human))	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	6.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Molecular Libraries Screening Center Curated by PubChem BioAssay					Assay Description NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2NK3CGB
					More data for this Ligand-Target Pair
Toll-like receptor 9 (Homo sapiens (Human))	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2KS6Q2P
					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa)	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2G15ZB8
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM67750 (5-chloro-2-mesyl-pyrimidine-4-carboxylic acid ethy...) Show SMILES CCOC(=O)c1nc(ncc1Cl)S(C)(=O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	9.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research									bioRxiv 2021: (2021) BindingDB Entry DOI: 10.7270/Q2MS3WV7
Israel Institution of Biological Research					More data for this Ligand-Target Pair