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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423847 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798361 (CHEMBL1943960) | ||
| IC50 | 121±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 Identification of trans-4-[1-[[7-fluoro-2-(1-methyl-3-indolyl)-6-benzoxazolyl]acetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem20:1201-12 (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: |
| ||
| BDBM50423847 | |||
| n/a | |||
| Name | BDBM50423847 | ||
| Synonyms: | CHEMBL1940750 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C30H32FN3O5 | ||
| Mol. Mass. | 533.5906 | ||
| SMILES | Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-8.71,-.27,;-7.46,.64,;-6,.16,;-5.09,1.4,;-3.55,1.4,;-2.64,.14,;-1.17,.62,;.16,-.15,;1.5,.62,;1.49,2.17,;2.83,2.94,;4.16,2.18,;4.17,.64,;5.49,2.95,;5.64,4.48,;7.15,4.81,;7.77,6.22,;7.92,3.48,;6.9,2.33,;7.22,.82,;8.69,.35,;9.83,1.38,;11.17,.62,;12.49,1.4,;12.47,2.95,;11.13,3.7,;9.8,2.91,;13.8,3.73,;15.14,2.98,;13.78,5.27,;.16,2.93,;-1.17,2.17,;-2.64,2.65,;-6,2.65,;-5.68,4.15,;-6.82,5.18,;-8.28,4.7,;-8.6,3.2,;-7.46,2.18,)| | ||
| Structure | 
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