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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50423857 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798361 (CHEMBL1943960) | ||
| IC50 | 137±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: |
| ||
| BDBM50423857 | |||
| n/a | |||
| Name | BDBM50423857 | ||
| Synonyms: | CHEMBL1940761 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H29ClFN3O4S | ||
| Mol. Mass. | 546.053 | ||
| SMILES | OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(39.21,-39.9,;37.86,-39.15,;37.84,-37.61,;36.54,-39.93,;36.56,-41.47,;35.24,-42.26,;33.89,-41.5,;33.86,-39.97,;35.19,-39.18,;32.75,-42.53,;31.28,-42.06,;30.96,-40.55,;31.99,-39.4,;31.21,-38.07,;31.83,-36.66,;29.71,-38.4,;29.56,-39.92,;28.23,-40.7,;28.23,-42.24,;26.89,-39.93,;25.56,-40.71,;24.22,-39.95,;22.9,-40.71,;22.89,-42.26,;21.56,-43.03,;20.23,-42.26,;18.82,-42.89,;17.79,-41.74,;16.26,-41.74,;15.5,-40.42,;16.27,-39.09,;17.8,-39.09,;18.56,-40.42,;20.06,-40.73,;24.23,-43.03,;24.23,-44.57,;25.56,-42.26,)| | ||
| Structure | 
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