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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50428691 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_946948 (CHEMBL2339197) | ||
| IC50 | 132±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: |
| ||
| BDBM50428691 | |||
| n/a | |||
| Name | BDBM50428691 | ||
| Synonyms: | CHEMBL2332696 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C30H35F2N3O7S | ||
| Mol. Mass. | 619.677 | ||
| SMILES | Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CS(C)(=O)=O)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(9.34,-27.65,;10.11,-26.31,;9.34,-24.98,;10.11,-23.64,;11.65,-23.64,;12.43,-22.31,;12.42,-24.98,;11.64,-26.31,;12.4,-27.64,;13.94,-27.64,;14.84,-28.89,;16.31,-28.42,;17.65,-29.19,;18.98,-28.42,;18.98,-26.87,;20.31,-26.1,;21.64,-26.86,;21.65,-28.4,;22.88,-25.95,;24.36,-26.41,;25.11,-27.75,;26.65,-27.78,;27.4,-29.12,;26.6,-30.44,;27.35,-31.78,;28.89,-31.81,;29.68,-30.49,;28.93,-29.14,;29.63,-33.16,;31.17,-33.19,;28.84,-34.48,;25.25,-25.16,;24.34,-23.92,;22.88,-24.41,;21.52,-23.68,;21.48,-22.14,;22.79,-21.33,;21.07,-20.64,;19.93,-22.13,;17.64,-26.11,;17.64,-24.57,;16.32,-26.88,;14.85,-26.4,)| | ||
| Structure | 
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