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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-4/beta-1 | ||
| Ligand | BDBM50139093 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_88913 (CHEMBL699815) | ||
| IC50 | 81±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: |
| ||
| BDBM50139093 | |||
| n/a | |||
| Name | BDBM50139093 | ||
| Synonyms: | (S)-2-[(2-Benzenesulfonyl-2-aza-bicyclo[2.2.2]octane-3-carbonyl)-amino]-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid | CHEMBL154518 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C31H34N2O7S | ||
| Mol. Mass. | 578.676 | ||
| SMILES | COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |wU:19.19,15.16,TLB:27:26:22.21:24.25,THB:17:19:22.21:24.25,(17.7,-3.89,;16.37,-3.12,;16.37,-1.57,;17.7,-.8,;17.7,.74,;16.35,1.51,;15.02,.72,;13.69,1.5,;12.35,.72,;15.03,-.8,;13.69,-1.57,;13.69,-3.12,;12.35,-3.89,;11.02,-3.12,;9.69,-3.89,;9.69,-5.43,;8.35,-6.2,;7.01,-5.43,;7.01,-3.89,;5.68,-6.2,;4.12,-5.28,;2.42,-6.06,;1.64,-7.28,;3.28,-6.39,;3.28,-5.03,;4.1,-4.19,;4.87,-7.35,;5.2,-8.85,;3.66,-8.78,;6.66,-9.34,;4.03,-9.89,;2.55,-9.48,;1.45,-10.57,;1.85,-12.07,;3.35,-12.47,;4.43,-11.37,;11.02,-6.2,;12.35,-5.43,;11.02,-7.75,;11.02,-1.59,;12.35,-.8,)| | ||
| Structure | 
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