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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423864 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798361 (CHEMBL1943960) | ||
| IC50 | 127±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: |
| ||
| BDBM50423864 | |||
| n/a | |||
| Name | BDBM50423864 | ||
| Synonyms: | CHEMBL1940903 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H27ClF3N3O4S | ||
| Mol. Mass. | 582.034 | ||
| SMILES | OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(12.7,-12.21,;11.36,-11.46,;11.34,-9.92,;10.03,-12.24,;10.05,-13.79,;8.73,-14.57,;7.38,-13.81,;7.36,-12.28,;8.69,-11.49,;6.24,-14.84,;4.78,-14.37,;4.46,-12.86,;5.48,-11.71,;4.71,-10.38,;5.33,-8.97,;3.2,-10.71,;3.05,-12.24,;1.72,-13.01,;1.73,-14.55,;.38,-12.25,;-.95,-13.02,;-.94,-14.57,;-2.28,-15.34,;-2.28,-16.88,;-3.61,-14.57,;-4.95,-15.34,;-6.28,-14.57,;-7.69,-15.2,;-8.72,-14.05,;-10.24,-14.05,;-11.01,-12.73,;-12.56,-12.73,;-10.24,-11.4,;-8.71,-11.4,;-7.95,-12.73,;-6.44,-13.04,;-3.61,-13.02,;-2.28,-12.26,;-2.29,-10.72,)| | ||
| Structure | 
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