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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50139086 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_88913 (CHEMBL699815) | ||
| IC50 | 30±n/a nM | ||
| Citation |  Dyatkin, AB; Hoekstra, WJ; Kinney, WA; Kontoyianni, M; Santulli, RJ; Kimball, ES; Fisher, MC; Carolyn Fisher, M; Prouty, SM; Abraham, WM; de Garavilla, L; Andrade-Gordon, P; Hlasta, DJ; He, W; Hornby, PJ; Damiano, BP; Maryanoff, BE Aza-bicyclic amino acid sulfonamides as alpha(4)beta(1)/alpha(4)beta(7) integrin antagonists. Bioorg Med Chem Lett14:591-6 (2004) [PubMed] | ||
| 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: |
| ||
| BDBM50139086 | |||
| n/a | |||
| Name | BDBM50139086 | ||
| Synonyms: | (S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[(S)-2-(thiophene-2-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid | CHEMBL422528 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H27Cl2N3O6S2 | ||
| Mol. Mass. | 636.566 | ||
| SMILES | OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(6.53,2.86,;5.19,2.09,;5.19,.55,;3.86,2.86,;3.86,4.4,;5.19,5.17,;5.19,6.71,;6.52,7.47,;7.86,6.71,;9.2,7.47,;10.53,6.71,;10.53,5.17,;11.86,7.49,;11.85,9.01,;10.51,9.78,;13.18,9.8,;14.52,9.03,;14.52,7.49,;13.19,6.74,;13.18,5.17,;7.86,5.17,;6.53,4.4,;2.53,2.09,;1.2,2.86,;1.2,4.4,;-.13,2.09,;-1.7,3.03,;-3.4,2.24,;-4.17,1.03,;-2.52,1.91,;-2.52,3.28,;-1.7,4.1,;-.93,.96,;-.62,-.54,;.85,-1.03,;-2.16,-.47,;-1.77,-1.57,;-1.6,-3.11,;-3.03,-3.74,;-4.05,-2.59,;-3.28,-1.24,)| | ||
| Structure | 
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