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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-V/beta-1 | ||
| Ligand | BDBM50138316 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_32661 (CHEMBL642829) | ||
| IC50 | 56±n/a nM | ||
| Citation |  Smallheer, JM; Weigelt, CA; Woerner, FJ; Wells, JS; Daneker, WF; Mousa, SA; Wexler, RR; Jadhav, PK Synthesis and biological evaluation of nonpeptide integrin antagonists containing spirocyclic scaffolds. Bioorg Med Chem Lett14:383-7 (2003) [PubMed] | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Integrin alpha-V/beta-1 | |||
| Name: | Integrin alpha-V/beta-1 | ||
| Synonyms: | Fibronectin receptor beta/Vitronectin receptor alpha | ITGAV/ITGB1 | Integrin alpha-V/beta-1 | ||
| Type: | Enzyme | ||
| Mol. Mass.: | n/a | ||
| Description: | n/a | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Integrin alpha-V | ||
| Synonyms: | ITAV_HUMAN | ITGAV | Integrin alpha-V/alpha-5 | MSK8 | VNRA | VTNR | Vitronectin receptor | Vitronectin receptor subunit alpha | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 116024.92 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | ChEMBL_582336 | ||
| Residue: | 1048 | ||
| Sequence: |
| ||
| Component 2 | |||
| 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: |
| ||
| BDBM50138316 | |||
| n/a | |||
| Name | BDBM50138316 | ||
| Synonyms: | (S)-2-(2,6-Dimethyl-benzenesulfonyl)-3-({8-[(1H-imidazol-2-ylamino)-methyl]-1-oxa-2-aza-spiro[4.5]dec-2-ene-3-carbonyl}-amino)-propionic acid | CHEMBL338865 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C24H31N5O6S | ||
| Mol. Mass. | 517.598 | ||
| SMILES | Cc1cccc(C)c1S(=O)(=O)[C@@H](CNC(=O)C1=NOC2(C1)CCC(CNc1ncc[nH]1)CC2)C(O)=O |wU:11.36,t:17,(16.18,-5.47,;14.85,-6.23,;14.85,-7.77,;13.5,-8.54,;12.17,-7.77,;12.17,-6.23,;10.83,-5.45,;13.52,-5.47,;13.52,-3.93,;12.19,-4.7,;14.87,-4.71,;13.54,-2.38,;12.21,-1.61,;10.86,-2.37,;9.52,-1.6,;9.54,-.05,;8.19,-2.37,;8.03,-3.89,;6.52,-4.21,;5.76,-2.88,;6.79,-1.74,;4.98,-4.19,;3.46,-4.19,;2.69,-2.86,;1.15,-2.85,;.38,-1.52,;-1.16,-1.52,;-2.07,-.26,;-3.55,-.73,;-3.55,-2.28,;-2.07,-2.74,;3.46,-1.53,;4.99,-1.53,;14.88,-1.62,;16.21,-2.39,;14.88,-.08,)| | ||
| Structure | 
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