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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423860 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798360 (CHEMBL1943959) | ||
| IC50 | 9.0±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: |
| ||
| BDBM50423860 | |||
| n/a | |||
| Name | BDBM50423860 | ||
| Synonyms: | CHEMBL1940764 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H28Cl2FN3O4S | ||
| Mol. Mass. | 580.498 | ||
| SMILES | OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 |r,wU:3.2,11.11,13.14,wD:6.9,(13.95,3.56,;12.61,4.31,;12.59,5.85,;11.28,3.53,;11.3,1.99,;9.98,1.2,;8.64,1.96,;8.61,3.49,;9.94,4.28,;7.5,.93,;6.03,1.41,;5.71,2.91,;6.73,4.06,;5.96,5.39,;6.73,6.72,;4.45,5.06,;4.3,3.54,;2.97,2.76,;2.98,1.22,;1.64,3.53,;.3,2.75,;-1.03,3.52,;-2.36,2.75,;-2.36,1.2,;-3.7,.43,;-5.03,1.2,;-6.44,.57,;-7.47,1.72,;-8.99,1.72,;-9.76,3.04,;-8.99,4.37,;-9.76,5.71,;-7.46,4.37,;-6.7,3.04,;-5.19,2.73,;-1.03,.43,;-1.03,-1.11,;.31,1.2,)| | ||
| Structure | 
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