Reaction Details Report a problem with these data
Target
Histone deacetylase 1
Ligand
BDBM50148630
Substrate
n/a
Meas. Tech.
ChEMBL_1556979 (CHEMBL3772310)
IC50
3480±n/a nM
Citation
 Reddy, DN; Ballante, F; Chuang, T; Pirolli, A; Marrocco, B; Marshall, GR Design and Synthesis of Simplified Largazole Analogues as Isoform-Selective Human Lysine Deacetylase Inhibitors. J Med Chem 59:1613-33 (2016) [PubMed]  Article 
Target
Name:
Histone deacetylase 1
Synonyms:
Cereblon/Histone deacetylase 1 | HD1 | HDAC1 | HDAC1_HUMAN | Histone deacetylase 1 (HDAC1) | Human HDAC1 | RPD3L1
Type:
Enzyme
Mol. Mass.:
55090.27
Organism:
Homo sapiens (Human)
Description:
Q13547
Residue:
482
Sequence:
MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKANAEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVASAVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAIFKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGGGGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLEKIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEFSDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVKLA
  
Inhibitor
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:
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