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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Integrin alpha-V/beta-1 | ||
| Ligand | BDBM50138307 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_32661 (CHEMBL642829) | ||
| IC50 | 160±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: |
| ||
| BDBM50138307 | |||
| n/a | |||
| Name | BDBM50138307 | ||
| Synonyms: | (S)-3-({8-[(1,4,5,6-Tetrahydro-pyrimidin-2-ylamino)-methyl]-1-oxa-2-aza-spiro[4.5]dec-2-ene-3-carbonyl}-amino)-2-(2,4,6-trimethyl-benzenesulfonyl)-propionic acid | CHEMBL127377 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C26H37N5O6S | ||
| Mol. Mass. | 547.667 | ||
| SMILES | Cc1cc(C)c(c(C)c1)S(=O)(=O)[C@@H](CNC(=O)C1=NOC2(C1)CCC(CNC1=NCCCN1)CC2)C(O)=O |wU:12.38,t:18,29,(17.72,-7.89,;17.73,-6.34,;19.08,-5.57,;19.08,-4.03,;20.41,-3.26,;17.75,-3.26,;16.4,-4.02,;15.07,-3.23,;16.4,-5.56,;17.75,-1.71,;19.09,-2.5,;16.42,-2.49,;17.77,-.17,;16.44,.6,;15.09,-.17,;13.76,.6,;13.77,2.14,;12.42,-.16,;12.26,-1.69,;10.76,-2,;9.99,-.66,;11.02,.47,;9.22,.67,;7.69,.68,;6.92,-.64,;5.38,-.64,;4.61,.69,;3.07,.69,;2.3,2.03,;.76,2.03,;-.02,.69,;.76,-.64,;2.3,-.64,;7.69,-1.97,;9.21,-1.99,;19.11,.58,;20.44,-.17,;19.11,2.13,)| | ||
| Structure | 
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