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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423848 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798360 (CHEMBL1943959) | ||
| IC50 | 22±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: |
| ||
| BDBM50423848 | |||
| n/a | |||
| Name | BDBM50423848 | ||
| Synonyms: | CHEMBL1940751 | ||
| 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)cc3o2)c2ccc(F)cc12 |r,wU:24.28,18.19,15.15,wD:21.21,(23.44,1.01,;24.68,1.91,;26.15,1.44,;27.05,2.67,;28.59,2.67,;29.5,1.42,;30.97,1.89,;32.31,1.12,;33.65,1.89,;33.64,3.44,;34.97,4.22,;36.31,3.45,;36.31,1.91,;37.64,4.23,;37.79,5.76,;39.29,6.08,;39.91,7.5,;40.07,4.75,;39.04,3.6,;39.37,2.1,;40.83,1.62,;41.97,2.65,;43.32,1.9,;44.64,2.68,;44.62,4.22,;43.27,4.97,;41.95,4.19,;45.94,5.01,;47.29,4.25,;45.93,6.55,;32.31,4.21,;30.98,3.44,;29.51,3.92,;26.15,3.93,;26.47,5.43,;25.33,6.45,;23.86,5.97,;22.71,7,;23.55,4.47,;24.69,3.45,)| | ||
| Structure | 
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