Reaction Details  Report a problem with these data
Target
Histone deacetylase 1
Ligand
BDBM50458489
Substrate
n/a
Meas. Tech.
ChEMBL_2200944 (CHEMBL5113652)
IC50
310±n/a nM
Citation
 Vaidya, GN; Rana, P; Venkatesh, A; Chatterjee, DR; Contractor, D; Satpute, DP; Nagpure, M; Jain, A; Kumar, D Paradigm shift of "classical" HDAC inhibitors to "hybrid" HDAC inhibitors in therapeutic interventions. Eur J Med Chem 209:0 (2021) [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:
BDBM50458489
Synonyms:
CHEMBL4217364
Type:
Small organic molecule
Emp. Form.:
C23H29N5O4
Mol. Mass.:
439.5075
SMILES:
CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(CC2CC(C2)C(=O)NO)ccc1OCC |(22.02,-12.67,;21.55,-11.21,;20.04,-10.88,;19.56,-9.42,;20.47,-8.18,;19.56,-6.94,;20.04,-5.47,;18.11,-7.41,;18.11,-8.95,;16.78,-9.72,;15.45,-8.95,;15.45,-7.41,;16.78,-6.63,;16.78,-5.09,;14.12,-9.72,;14.12,-11.26,;12.8,-12.03,;12.8,-13.57,;14.14,-14.34,;14.54,-15.82,;16.02,-15.42,;15.62,-13.93,;17.36,-16.18,;18.69,-15.4,;17.37,-17.72,;16.04,-18.5,;11.45,-11.27,;11.45,-9.72,;12.78,-8.95,;12.78,-7.41,;11.45,-6.64,;11.45,-5.1,)|
Structure:
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