BindingDB PrimarySearch

BDBM18885 2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(propan-2-yl)phenyl}methyl)-3,5-dimethylphenoxy]acetic acid::CHEMBL109279::JMC496635 Compound 5::thyromimetic, 5b

SMILES: CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccc(cc2)[N+]([O-])=O)c1O

InChI Key: InChIKey=IXMROOKFPWGDGF-UHFFFAOYSA-N

Data: 6 IC50 2 Kd

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 18885
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
Karo Bio AB					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
Karo Bio AB					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
Karo Bio AB					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity against human Thyroid hormone receptor alpha1 (hTRalpha1) using radiolabeled T3				J Med Chem 45: 3310-20 (2002) BindingDB Entry DOI: 10.7270/Q20G3JHX
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3				J Med Chem 45: 3310-20 (2002) BindingDB Entry DOI: 10.7270/Q20G3JHX
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)				J Med Chem 45: 3310-20 (2002) BindingDB Entry DOI: 10.7270/Q20G3JHX
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Half-maximum activation of human Thyroid hormone receptor alpha1 (hTRalpha1)				J Med Chem 45: 3310-20 (2002) BindingDB Entry DOI: 10.7270/Q20G3JHX
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
Karo Bio AB					More data for this Ligand-Target Pair