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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423862 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798360 (CHEMBL1943959) | ||
| IC50 | 7.0±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: |
| ||
| BDBM50423862 | |||
| n/a | |||
| Name | BDBM50423862 | ||
| Synonyms: | CHEMBL1940901 | ||
| 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(Nc2nc3c(Cl)cccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(10.27,-4.02,;8.93,-3.27,;8.91,-1.73,;7.61,-4.05,;7.62,-5.6,;6.3,-6.38,;4.96,-5.62,;4.93,-4.09,;6.26,-3.3,;3.82,-6.65,;2.35,-6.18,;2.03,-4.67,;3.05,-3.52,;2.28,-2.19,;2.9,-.78,;.77,-2.52,;.62,-4.05,;-.71,-4.82,;-.7,-6.36,;-2.04,-4.06,;-3.37,-4.83,;-4.71,-4.07,;-6.04,-4.83,;-6.04,-6.38,;-7.37,-7.15,;-8.71,-6.38,;-10.12,-7.01,;-11.15,-5.86,;-12.68,-5.86,;-13.46,-7.2,;-13.44,-4.54,;-12.67,-3.21,;-11.14,-3.21,;-10.37,-4.54,;-8.87,-4.85,;-4.71,-7.15,;-4.71,-8.69,;-3.37,-6.38,)| | ||
| Structure | 
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