BDBM50178574 2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl)propanamide::CHEMBL206253::Netupitant
SMILES: CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1
InChI Key: InChIKey=WAXQNWCZJDTGBU-UHFFFAOYSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50178574 (2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd Curated by ChEMBL | Assay Description Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells | Bioorg Med Chem Lett 16: 1362-5 (2006) Article DOI: 10.1016/j.bmcl.2005.11.047 BindingDB Entry DOI: 10.7270/Q2D50MJP | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50178574 (2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB Article PubMed | n/a | n/a | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at NK1 receptor (unknown origin) | Bioorg Med Chem 21: 6264-73 (2013) Article DOI: 10.1016/j.bmc.2013.09.001 BindingDB Entry DOI: 10.7270/Q2D79CWC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |