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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50428687 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_946949 (CHEMBL2339198) | ||
| IC50 | 1.2±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 A novel, potent, and orally active VLA-4 antagonist with good aqueous solubility: trans-4-[1-[[2-(5-Fluoro-2-methylphenylamino)-7-fluoro-6-benzoxazolyl]acetyl]-(5S)-[methoxy(methyl)amino]methyl-(2S)-pyrrolidinylmethoxy]cyclohexanecarboxylic acid. Bioorg Med Chem21:42-61 (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: |
| ||
| BDBM50428687 | |||
| n/a | |||
| Name | BDBM50428687 | ||
| Synonyms: | CHEMBL2332700 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C33H40F2N4O6 | ||
| Mol. Mass. | 626.6907 | ||
| SMILES | Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CN3CCOCC3)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(6.63,-32.29,;7.4,-30.95,;6.63,-29.62,;7.4,-28.28,;8.95,-28.29,;9.72,-26.96,;9.71,-29.62,;8.93,-30.95,;9.7,-32.28,;11.24,-32.29,;12.14,-33.53,;13.61,-33.07,;14.94,-33.84,;16.28,-33.06,;16.27,-31.51,;17.6,-30.74,;18.94,-31.5,;18.94,-33.04,;20.18,-30.59,;21.65,-31.05,;22.4,-32.4,;23.94,-32.42,;24.69,-33.76,;23.9,-35.08,;24.64,-36.42,;26.18,-36.45,;26.97,-35.13,;26.23,-33.78,;26.92,-37.8,;28.46,-37.83,;26.13,-39.12,;22.55,-29.8,;21.63,-28.56,;20.17,-29.05,;18.81,-28.32,;18.77,-26.78,;20.08,-25.98,;20.04,-24.45,;18.69,-23.71,;17.37,-24.52,;17.41,-26.06,;14.94,-30.75,;14.93,-29.21,;13.61,-31.52,;12.15,-31.04,)| | ||
| Structure | 
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