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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50428679 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_946949 (CHEMBL2339198) | ||
| IC50 | 1.7±n/a nM | ||
| Citation |  Setoguchi, M; Iimura, S; Sugimoto, Y; Yoneda, Y; Chiba, J; Watanabe, T; Muro, F; Iigo, Y; Takayama, G; Yokoyama, M; Taira, T; Aonuma, M; Takashi, T; Nakayama, A; Machinaga, N A novel, potent, and orally active VLA-4 antagonist with good aqueous solubility: trans-4-[1-[[2-(5-Fluoro-2-methylphenylamino)-7-fluoro-6-benzoxazolyl]acetyl]-(5S)-[methoxy(methyl)amino]methyl-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid. Bioorg Med Chem21:42-61 (2012) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Integrin alpha-4/beta-1 | |||
| Name: | Integrin alpha-4/beta-1 | ||
| Synonyms: | Fibronectin receptor beta/Integrin alpha-4 | Integrin alpha-4/beta-1 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of EBI is 88912 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Integrin beta-1 | ||
| Synonyms: | CD_antigen=CD29 | FNRB | Fibronectin receptor beta | Fibronectin receptor subunit beta | GPIIA | ITB1_HUMAN | ITGB1 | Integrin Glycoprotein IIa | MDF2 | MSK12 | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 88400.38 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P05556 | ||
| Residue: | 798 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Integrin alpha-4 | ||
| Synonyms: | CD49 antigen-like family member D | CD49D | CD49d antigen | CD_antigen=CD49d | ITA4_HUMAN | ITGA4 | Integrin alpha-4 | Integrin alpha-4/beta-7 | Integrin alpha-IV | Integrin alpha4 | VLA-4 | VLA-4 subunit alpha | integrin alpha 4 precursor | integrin alpha-4 precursor | ||
| Type: | Membrane Protein | ||
| Mol. Mass.: | 114897.35 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P13612 | ||
| Residue: | 1032 | ||
| Sequence: |
| ||
| BDBM50428679 | |||
| n/a | |||
| Name | BDBM50428679 | ||
| Synonyms: | CHEMBL2332691 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C31H38FN3O6 | ||
| Mol. Mass. | 567.6483 | ||
| SMILES | CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(15.6,-19.53,;15.65,-21.07,;17,-21.8,;17.05,-23.34,;18.41,-24.07,;19.87,-23.58,;20.78,-24.81,;19.89,-26.07,;20.64,-27.41,;22.18,-27.44,;22.93,-28.78,;22.13,-30.1,;22.87,-31.44,;24.41,-31.47,;25.21,-30.15,;24.46,-28.8,;25.16,-32.82,;26.7,-32.85,;24.37,-34.14,;18.41,-25.6,;17.17,-26.52,;17.18,-28.06,;15.84,-25.75,;14.51,-26.53,;14.51,-28.08,;13.17,-28.85,;11.84,-28.08,;10.37,-28.55,;9.47,-27.3,;7.93,-27.3,;7.17,-25.96,;7.95,-24.64,;7.18,-23.3,;5.64,-23.3,;4.87,-24.64,;5.64,-25.97,;4.87,-27.31,;10.38,-26.06,;11.85,-26.54,;13.17,-25.77,;13.16,-24.23,)| | ||
| Structure | 
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