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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Botulinum neurotoxin type A | ||
| Ligand | BDBM50388866 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_831051 (CHEMBL2065752) | ||
| IC50 | 10100±n/a nM | ||
| Citation |  Cardellina, JH; Roxas-Duncan, VI; Montgomery, V; Eccard, V; Campbell, Y; Hu, X; Khavrutskii, I; Tawa, GJ; Wallqvist, A; Gloer, JB; Phatak, NL; Höller, U; Soman, AG; Joshi, BK; Hein, SM; Wicklow, DT; Smith, LA Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A. ACS Med Chem Lett3:387-391 (2012) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Botulinum neurotoxin type A | |||
| Name: | Botulinum neurotoxin type A | ||
| Synonyms: | BXA1_CLOBH | Botulinum neurotoxin type A | bna | botA | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 149421.96 | ||
| Organism: | Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A) | ||
| Description: | ChEMBL_987932 | ||
| Residue: | 1296 | ||
| Sequence: |
| ||
| BDBM50388866 | |||
| n/a | |||
| Name | BDBM50388866 | ||
| Synonyms: | CHEMBL2062928 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C32H30O10 | ||
| Mol. Mass. | 574.5746 | ||
| SMILES | CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12 |r,wU:3.2,wD:34.37,(18.54,.7,;17.2,1.46,;15.87,.68,;14.54,1.44,;13.2,.66,;11.85,1.42,;10.52,.65,;9.18,1.42,;7.85,.64,;6.51,1.41,;5.18,.64,;6.52,2.96,;7.84,3.73,;7.84,5.27,;9.18,2.96,;10.51,3.74,;10.5,5.28,;11.84,2.98,;13.17,3.77,;13.16,5.31,;14.52,3,;7.85,-.89,;6.52,-1.66,;5.18,-.9,;6.52,-3.2,;7.86,-3.97,;7.87,-5.51,;9.19,-3.19,;10.52,-3.94,;10.52,-5.48,;11.85,-3.17,;13.18,-3.92,;13.2,-5.46,;14.5,-3.14,;14.48,-1.6,;15.81,-.81,;17.15,-1.57,;18.48,-.78,;13.14,-.84,;11.83,-1.63,;10.5,-.88,;9.18,-1.65,)| | ||
| Structure | 
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