Reaction Details | |||
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Target | Histone deacetylase 8 | ||
Ligand | BDBM50148630 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1664931 (CHEMBL4014727) | ||
IC50 | >30000±n/a nM | ||
Citation | Ballante, F; Reddy, DR; Zhou, NJ; Marshall, GR Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy. Bioorg Med Chem25:2105-2132 (2017) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Histone deacetylase 8 | |||
Name: | Histone deacetylase 8 | ||
Synonyms: | HDAC8 | Histone deacetylase 8 | ||
Type: | PROTEIN | ||
Mol. Mass.: | 49771.73 | ||
Organism: | Schistosoma mansoni | ||
Description: | ChEMBL_116785 | ||
Residue: | 440 | ||
Sequence: |
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BDBM50148630 | |||
n/a | |||
Name | BDBM50148630 | ||
Synonyms: | CHEMBL3771206 | ||
Type | Small organic molecule | ||
Emp. Form. | C26H33N3O5S2 | ||
Mol. Mass. | 531.687 | ||
SMILES | CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)| | ||
Structure |