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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM17223 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_88913 (CHEMBL699815) | ||
| IC50 | 12±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: |
| ||
| BDBM17223 | |||
| n/a | |||
| Name | BDBM17223 | ||
| Synonyms: | (2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octan-3-yl]formamido}-3-{4-[(2,6-dichloropyridine-4-)amido]phenyl}propanoic acid | 2-azabicyclo[2.2.2]octane-based antagonist, 11 | CHEMBL156420 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C29H28Cl2N4O6S | ||
| Mol. Mass. | 631.527 | ||
| SMILES | OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;36.49,-18.9,;37.82,-19.67,;39.16,-18.9,;37.82,-21.21,;36.49,-21.98,;36.49,-23.52,;35.16,-21.21,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)| | ||
| Structure | 
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