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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423863 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798361 (CHEMBL1943960) | ||
| IC50 | 62±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: |
| ||
| BDBM50423863 | |||
| n/a | |||
| Name | BDBM50423863 | ||
| Synonyms: | CHEMBL1940902 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H28ClF2N3O4S | ||
| Mol. Mass. | 564.044 | ||
| SMILES | OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(39.3,-4.63,;37.96,-3.88,;37.94,-2.34,;36.63,-4.66,;36.65,-6.2,;35.33,-6.99,;33.98,-6.23,;33.96,-4.7,;35.29,-3.91,;32.84,-7.26,;31.38,-6.78,;31.06,-5.28,;32.08,-4.13,;31.31,-2.8,;31.93,-1.39,;29.8,-3.13,;29.65,-4.65,;28.32,-5.43,;28.33,-6.97,;26.98,-4.66,;25.65,-5.44,;25.66,-6.99,;24.32,-7.76,;24.32,-9.3,;22.99,-6.99,;21.65,-7.76,;20.32,-6.99,;18.91,-7.62,;17.88,-6.47,;16.36,-6.47,;15.59,-5.15,;16.36,-3.82,;17.89,-3.82,;18.65,-5.15,;20.16,-5.46,;22.99,-5.44,;24.32,-4.67,;24.31,-3.13,)| | ||
| Structure | 
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