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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423657 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_593184 (CHEMBL1044939) | ||
| IC50 | 1680±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: |
| ||
| BDBM50423657 | |||
| n/a | |||
| Name | BDBM50423657 | ||
| Synonyms: | CHEMBL584503 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H30F3N3O5 | ||
| Mol. Mass. | 545.5501 | ||
| SMILES | Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(15.44,-28.07,;16.2,-26.73,;15.42,-25.4,;16.19,-24.06,;15.41,-22.73,;17.73,-24.05,;18.5,-25.38,;17.73,-26.71,;18.51,-28.04,;20.05,-28.04,;20.96,-29.29,;22.43,-28.8,;23.77,-29.57,;25.1,-28.8,;25.1,-27.25,;26.43,-26.48,;27.76,-27.24,;27.77,-28.78,;29.1,-26.47,;29.57,-25,;31.11,-25.01,;31.87,-23.67,;31.59,-26.47,;30.34,-27.37,;30.32,-28.91,;31.65,-29.69,;31.63,-31.23,;30.29,-31.98,;30.27,-33.51,;31.6,-34.3,;32.94,-33.55,;32.96,-32,;31.58,-35.85,;30.23,-36.6,;32.9,-36.63,;23.76,-26.49,;23.76,-24.95,;22.43,-27.26,;20.95,-26.78,)| | ||
| Structure | 
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