Reaction Details | |||
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Target | Integrin alpha-4/beta-1 | ||
Ligand | BDBM50139083 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_88913 (CHEMBL699815) | ||
IC50 | 45±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: |
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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: |
| ||
BDBM50139083 | |||
n/a | |||
Name | BDBM50139083 | ||
Synonyms: | (S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[2-(toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid | CHEMBL345656 | ||
Type | Small organic molecule | ||
Emp. Form. | C31H31Cl2N3O6S | ||
Mol. Mass. | 644.565 | ||
SMILES | Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |wU:21.23,TLB:7:10:12.13:16.15,THB:18:17:12.13:16.15,(.02,-10.31,;1.1,-9.22,;.71,-7.73,;1.8,-6.65,;3.3,-7.05,;3.69,-8.54,;2.61,-9.62,;4.44,-6.02,;5.91,-6.49,;2.92,-5.93,;4.14,-4.51,;2.55,-3.57,;.91,-4.44,;1.68,-3.23,;3.38,-2.46,;3.37,-1.38,;2.55,-2.2,;4.93,-3.38,;6.26,-2.61,;6.26,-1.07,;7.59,-3.38,;8.94,-2.61,;8.94,-1.07,;10.27,-.29,;10.27,1.23,;11.6,2.01,;12.93,1.24,;14.26,2.01,;15.59,1.24,;15.59,-.29,;16.94,2.02,;16.92,3.54,;15.59,4.31,;18.25,4.32,;19.6,3.55,;19.6,2.01,;18.27,1.24,;18.25,-.29,;12.93,-.29,;11.6,-1.07,;10.27,-3.38,;11.6,-2.61,;10.27,-4.92,)| | ||
Structure |