BDBM28542 WAY-362450::XL335::propan-2-yl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
SMILES: CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1
InChI Key: InChIKey=INASOKQDNHHMRE-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 |
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Bile acid receptor (Homo sapiens (Human)) | BDBM28542 (WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | n/a | 4 | n/a | n/a | 7.0 | 22 |
Exelixis Inc. | Assay Description The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter... | J Med Chem 52: 904-7 (2009) Article DOI: 10.1021/jm8014124 BindingDB Entry DOI: 10.7270/Q2J38QVJ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Bile acid receptor (Homo sapiens (Human)) | BDBM28542 (WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay | J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Bile acid receptor (Mus musculus) | BDBM28542 (WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | n/a | 152 | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay | J Med Chem 53: 1774-87 (2010) Article DOI: 10.1021/jm901650u BindingDB Entry DOI: 10.7270/Q24F1QT5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Bile acid receptor (Homo sapiens (Human)) | BDBM28542 (WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assay | Bioorg Med Chem Lett 19: 5289-92 (2009) Article DOI: 10.1016/j.bmcl.2009.07.148 BindingDB Entry DOI: 10.7270/Q2FX79H2 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |