BDBM50240720 (2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid::(2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-1-(4-Fluoro-phenyl)-3-[(S)-3-(4-fluoro-phenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl}-phenoxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid::(2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-1-(4-Fluoro-phenyl)-3-[3-((S)-4-fluoro-phenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl}-phenoxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid::CHEMBL321017::ezetimibe-glucuronide
SMILES: O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1
InChI Key: InChIKey=UOFYCFMTERCNEW-ADEYADIWSA-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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Niemann-Pick C1-like protein 1 (Rattus norvegicus) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc. Curated by ChEMBL | Assay Description Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane | Bioorg Med Chem Lett 18: 546-53 (2008) Article DOI: 10.1016/j.bmcl.2007.11.083 BindingDB Entry DOI: 10.7270/Q22F7P9P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Niemann-Pick C1-like protein 1 (Homo sapiens (Human)) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Curated by ChEMBL | Assay Description Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz... | Bioorg Med Chem Lett 19: 2965-8 (2009) Article DOI: 10.1016/j.bmcl.2009.04.031 BindingDB Entry DOI: 10.7270/Q2T153JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Niemann-Pick C1-like 1 protein (Canis familiaris) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Curated by ChEMBL | Assay Description Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz... | Bioorg Med Chem Lett 19: 2965-8 (2009) Article DOI: 10.1016/j.bmcl.2009.04.031 BindingDB Entry DOI: 10.7270/Q2T153JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Niemann-Pick C1-like 1 protein (Macaca mulatta) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Curated by ChEMBL | Assay Description Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz... | Bioorg Med Chem Lett 19: 2965-8 (2009) Article DOI: 10.1016/j.bmcl.2009.04.031 BindingDB Entry DOI: 10.7270/Q2T153JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Niemann-Pick C1-like protein 1 (Homo sapiens (Human)) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Curated by ChEMBL | Assay Description Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz... | Bioorg Med Chem Lett 19: 2965-8 (2009) Article DOI: 10.1016/j.bmcl.2009.04.031 BindingDB Entry DOI: 10.7270/Q2T153JQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Niemann-Pick C1-like protein 1 (Rattus norvegicus) | BDBM50240720 ((2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 580 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co Curated by ChEMBL | Assay Description Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoaz... | Bioorg Med Chem Lett 19: 2965-8 (2009) Article DOI: 10.1016/j.bmcl.2009.04.031 BindingDB Entry DOI: 10.7270/Q2T153JQ | |||||||||||
More data for this Ligand-Target Pair |