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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423851 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798361 (CHEMBL1943960) | ||
| IC50 | 156±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: |
| ||
| BDBM50423851 | |||
| n/a | |||
| Name | BDBM50423851 | ||
| Synonyms: | CHEMBL1940754 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C30H31F2N3O5 | ||
| Mol. Mass. | 551.581 | ||
| SMILES | Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)c(F)c3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-11.23,-18.55,;-9.97,-17.65,;-8.51,-18.13,;-7.6,-16.89,;-6.06,-16.89,;-5.16,-18.14,;-3.68,-17.67,;-2.35,-18.44,;-1.01,-17.67,;-1.02,-16.12,;.31,-15.34,;1.65,-16.11,;1.66,-17.65,;2.98,-15.33,;3.13,-13.8,;4.64,-13.48,;5.26,-12.07,;5.41,-14.81,;4.39,-15.96,;4.71,-17.46,;6.17,-17.94,;7.31,-16.91,;8.66,-17.67,;9.98,-16.88,;9.96,-15.34,;8.62,-14.59,;7.29,-15.38,;11.29,-14.55,;12.63,-15.31,;11.27,-13.01,;-2.35,-15.35,;-2.36,-13.81,;-3.68,-16.12,;-5.15,-15.64,;-8.51,-15.63,;-8.19,-14.14,;-9.33,-13.11,;-10.8,-13.59,;-11.11,-15.09,;-9.97,-16.11,)| | ||
| Structure | 
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