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Target
Histone deacetylase 1/2/3
Ligand
BDBM50504581
Substrate
n/a
Meas. Tech.
ChEMBL_1815634 (CHEMBL4315208)
EC50
7500±n/a nM
Citation
 Soumyanarayanan, U; Ramanujulu, PM; Mustafa, N; Haider, S; Fang Nee, AH; Tong, JX; Tan, KSW; Chng, WJ; Dymock, BW Discovery of a potent histone deacetylase (HDAC) 3/6 selective dual inhibitor. Eur J Med Chem 184:0 (2019) [PubMed]  Article 
Target
Name:
Histone deacetylase 1/2/3
Synonyms:
n/a
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1815634
Components:
This complex has 3 components.
Component 1
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
  
Component 2
Name:
Histone deacetylase 3
Synonyms:
HD3 | HDAC3 | HDAC3_HUMAN | Histone deacetylase 3 (HDAC3) | Human HDAC3 | RPD3-2 | SMAP45
Type:
Enzyme
Mol. Mass.:
48829.55
Organism:
Homo sapiens (Human)
Description:
O15379
Residue:
428
Sequence:
MAKTVAYFYDPDVGNFHYGAGHPMKPHRLALTHSLVLHYGLYKKMIVFKPYQASQHDMCRFHSEDYIDFLQRVSPTNMQGFTKSLNAFNVGDDCPVFPGLFEFCSRYTGASLQGATQLNNKICDIAINWAGGLHHAKKFEASGFCYVNDIVIGILELLKYHPRVLYIDIDIHHGDGVQEAFYLTDRVMTVSFHKYGNYFFPGTGDMYEVGAESGRYYCLNVPLRDGIDDQSYKHLFQPVINQVVDFYQPTCIVLQCGADSLGCDRLGCFNLSIRGHGECVEYVKSFNIPLLVLGGGGYTVRNVARCWTYETSLLVEEAISEELPYSEYFEYFAPDFTLHPDVSTRIENQNSRQYLDQIRQTIFENLKMLNHAPSVQIHDVPADLLTYDRTDEADAEERGPEENYSRPEAPNEFYDGDHDNDKESDVEI
  
Component 3
Name:
Histone deacetylase 2
Synonyms:
Cereblon/Histone deacetylase 2 | HD2 | HDAC2 | HDAC2_HUMAN | Histone deacetylase 2 (HDAC2) | Human HDAC2
Type:
Chromatin regulator; hydrolase; repressor
Mol. Mass.:
55356.54
Organism:
Homo sapiens (Human)
Description:
Q92769
Residue:
488
Sequence:
MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNP
  
Inhibitor
Name:
BDBM50504581
Synonyms:
CHEMBL4554522
Type:
Small organic molecule
Emp. Form.:
C37H47N7O6
Mol. Mass.:
685.8124
SMILES:
COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Structure:
Search PDB for entries with ligand similarity: