BindingDB PrimarySearch

BDBM26261 (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide::C-31::CHEMBL512283::US9278914, S-II

SMILES: C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F

InChI Key: InChIKey=SSFVOEAXHZGTRJ-KRWDZBQOSA-N

Data: 2 KI 5 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 26261
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
Androgen Receptor (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GTx, Inc. Curated by ChEMBL					Assay Description Agonist activity at androgen receptor (unknown origin)				J Med Chem 52: 3597-617 (2009) Article DOI: 10.1021/jm900280m BindingDB Entry DOI: 10.7270/Q2GH9HWD
GTx, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Rattus norvegicus (Rat))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.70	-11.1	n/a	n/a	n/a	n/a	n/a	7.4	4
The Ohio State University					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...				Bioorg Med Chem Lett 18: 5567-70 (2008) Article DOI: 10.1016/j.bmcl.2008.09.002 BindingDB Entry DOI: 10.7270/Q2W0948B
The Ohio State University					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	37
University of Tennessee Research Foundation US Patent					Assay Description P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumar...				US Patent US9278914 (2016) BindingDB Entry DOI: 10.7270/Q2D21WF0
University of Tennessee Research Foundation US Patent					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	37
University of Tennessee Research Foundation US Patent					Assay Description P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumar...				US Patent US9278914 (2016) BindingDB Entry DOI: 10.7270/Q2D21WF0
University of Tennessee Research Foundation US Patent					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a	n/a	37
University of Tennessee Research Foundation US Patent					Assay Description P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumar...				US Patent US9278914 (2016) BindingDB Entry DOI: 10.7270/Q2D21WF0
University of Tennessee Research Foundation US Patent					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	37
University of Tennessee Research Foundation US Patent					Assay Description P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumar...				US Patent US9278914 (2016) BindingDB Entry DOI: 10.7270/Q2D21WF0
University of Tennessee Research Foundation US Patent					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM26261 ((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	37
University of Tennessee Research Foundation US Patent					Assay Description P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumar...				US Patent US9278914 (2016) BindingDB Entry DOI: 10.7270/Q2D21WF0
University of Tennessee Research Foundation US Patent					More data for this Ligand-Target Pair