Reaction Details | |||
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Target | Integrin alpha-4/beta-1 | ||
Ligand | BDBM50139085 | ||
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: |
| ||
BDBM50139085 | |||
n/a | |||
Name | BDBM50139085 | ||
Synonyms: | (S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{[(S)-2-(isoquinoline-8-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid | CHEMBL157444 | ||
Type | Small organic molecule | ||
Emp. Form. | C32H29Cl2N5O6S | ||
Mol. Mass. | 682.574 | ||
SMILES | OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccc2ccncc12 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(6.25,-.5,;4.92,-1.27,;4.92,-2.81,;3.59,-.5,;3.59,1.04,;4.92,1.82,;4.92,3.36,;6.25,4.13,;7.58,3.36,;8.93,4.13,;10.26,3.36,;10.26,1.82,;11.61,4.14,;11.58,5.67,;12.91,6.47,;12.91,8,;14.26,5.7,;14.26,4.14,;15.6,3.36,;12.93,3.37,;7.58,1.82,;6.25,1.04,;2.24,-1.27,;.91,-.5,;.91,1.04,;-.42,-1.27,;-1.98,-.34,;-3.69,-1.12,;-4.46,-2.34,;-2.82,-1.46,;-2.82,-.08,;-1.99,.74,;-1.23,-2.41,;-.9,-3.91,;.56,-4.4,;-2.45,-3.83,;-.9,-5.46,;-2.24,-6.23,;-2.24,-7.77,;-.9,-8.54,;.43,-7.77,;1.78,-8.53,;3.11,-7.76,;3.09,-6.2,;1.76,-5.45,;.43,-6.22,)| | ||
Structure |