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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423665 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_593183 (CHEMBL1044938) | ||
| IC50 | 5.0±n/a nM | ||
| Citation |  Muro, F; Iimura, S; Sugimoto, Y; Yoneda, Y; Chiba, J; Watanabe, T; Setoguchi, M; Iigou, Y; Matsumoto, K; Satoh, A; Takayama, G; Taira, T; Yokoyama, M; Takashi, T; Nakayama, A; Machinaga, N Discovery of trans-4-[1-[[2,5-Dichloro-4-(1-methyl-3-indolylcarboxamido)phenyl]acetyl]-(4S)-methoxy-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid: an orally active, selective very late antigen-4 antagonist. J Med Chem52:7974-92 (2009) [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: |
| ||
| BDBM50423665 | |||
| n/a | |||
| Name | BDBM50423665 | ||
| Synonyms: | CHEMBL585555 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C30H32ClF2N3O5 | ||
| Mol. Mass. | 588.042 | ||
| SMILES | Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,17.17,20.21,wD:23.23,(31.08,-32.22,;31.43,-30.72,;32.85,-30.12,;32.72,-28.58,;34.05,-27.81,;34.05,-26.27,;35.39,-28.57,;36.72,-27.8,;36.72,-26.25,;38.05,-25.49,;38.05,-23.95,;39.39,-26.25,;40.72,-25.48,;42.06,-26.24,;42.06,-27.78,;43.39,-25.47,;43.87,-24,;45.41,-24,;46.16,-22.66,;45.88,-25.47,;44.63,-26.37,;44.61,-27.91,;45.94,-28.69,;45.92,-30.23,;44.58,-30.98,;44.56,-32.51,;45.89,-33.3,;47.23,-32.55,;47.25,-31,;45.87,-34.85,;44.52,-35.6,;47.19,-35.63,;39.39,-27.8,;38.06,-28.57,;38.06,-30.11,;31.22,-28.24,;30.48,-26.89,;28.94,-26.86,;28.14,-28.18,;28.89,-29.52,;30.42,-29.55,)| | ||
| Structure | 
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