SMILES String Search

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 392.0
BDBM68080

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
Receptor-interacting serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay									PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2T15278
					More data for this Ligand-Target Pair
DNA damage-inducible transcript 3 protein (Mus musculus)	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.84E+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)	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.84E+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))	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.00E+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))	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	>1.66E+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)	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	>4.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay									PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2XS5T0R
					More data for this Ligand-Target Pair
Beta-lactamase (Pseudomonas aeruginosa)	BDBM68080 (4,5-bis(bromanyl)-2-(4,6-dimethoxypyrimidin-2-yl)p...) Show SMILES COc1cc(OC)nc(n1)-n1ncc(Br)c(Br)c1=O Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	>4.97E+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