BDBM50385105 CHEMBL2035874::US10322118, Entry 8b

SMILES: CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O

InChI Key: InChIKey=VPCSYAVXDAUHLT-UHFFFAOYSA-N

Data: 2 KI  1 IC50

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 3 hits for monomerid = 50385105   

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
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50385105 (CHEMBL2035874 | US10322118, Entry 8b) Show SMILES CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O Show InChI InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kissei Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection				Bioorg Med Chem 20: 3622-34 (2012) Article DOI: 10.1016/j.bmc.2012.03.056 BindingDB Entry DOI: 10.7270/Q2SF2X6V
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50385105 (CHEMBL2035874 | US10322118, Entry 8b) Show SMILES CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O Show InChI InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kissei Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [125I]T3 from human recombinant thyroid harmone receptor alpha after 16 to 48 hrs by gamma-ray detection				Bioorg Med Chem 20: 3622-34 (2012) Article DOI: 10.1016/j.bmc.2012.03.056 BindingDB Entry DOI: 10.7270/Q2SF2X6V
					More data for this Ligand-Target Pair
CFTR inhibitory factor, Cif (Pseudomonas aeruginosa (strain UCBPP-PA14))	BDBM50385105 (CHEMBL2035874 | US10322118, Entry 8b) Show SMILES CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O Show InChI InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca					Assay Description The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...				Bioorg Med Chem Lett 19: 4280-3 (2009) BindingDB Entry DOI: 10.7270/Q2KW5JC9
					More data for this Ligand-Target Pair				3D Structure (crystal)