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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423859 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798360 (CHEMBL1943959) | ||
| IC50 | 9.2±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 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: |
| ||
| BDBM50423859 | |||
| n/a | |||
| Name | BDBM50423859 | ||
| Synonyms: | CHEMBL1940763 | ||
| 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)Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.44,-47.19,;38.1,-46.44,;38.08,-44.9,;36.77,-47.22,;36.79,-48.76,;35.47,-49.55,;34.12,-48.79,;34.1,-47.26,;35.43,-46.47,;32.98,-49.82,;31.52,-49.34,;31.2,-47.84,;32.22,-46.69,;31.45,-45.36,;32.07,-43.95,;29.94,-45.69,;29.79,-47.21,;28.46,-47.99,;28.47,-49.53,;27.12,-47.22,;25.79,-48,;24.46,-47.23,;23.13,-48,;23.13,-49.55,;21.79,-50.32,;20.46,-49.55,;19.05,-50.18,;18.02,-49.03,;16.5,-49.03,;15.73,-47.71,;16.5,-46.38,;15.73,-45.04,;18.03,-46.38,;18.79,-47.71,;20.3,-48.02,;24.46,-50.32,;24.46,-51.86,;25.8,-49.55,)| | ||
| Structure | 
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