BDBM50413891 VESTIPITANT
SMILES: C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key: InChIKey=SBBYBXSFWOLDDG-JLTOFOAXSA-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 |
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Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50413891 (VESTIPITANT) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting | J Med Chem 54: 1071-9 (2011) Article DOI: 10.1021/jm1013264 BindingDB Entry DOI: 10.7270/Q2W66M1X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50413891 (VESTIPITANT) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells | J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50413891 (VESTIPITANT) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells | Bioorg Med Chem Lett 20: 623-7 (2010) Article DOI: 10.1016/j.bmcl.2009.11.078 BindingDB Entry DOI: 10.7270/Q2H1338K | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50413891 (VESTIPITANT) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.25 | 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 | |||||||||||||
Neurokinin 1 receptor (Homo sapiens (Human)) | BDBM50413891 (VESTIPITANT) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 0.0302 | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Binding affinity to human recombinant NK1 receptor expressed in CHO cells assessed as dissociation constant | J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425 | |||||||||||
More data for this Ligand-Target Pair |