| Reaction Details |
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 | Report a problem with these data |
| Target | Histone deacetylase 1/2/3/6 |
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| Ligand | BDBM50239824 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1667225 |
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| IC50 | 480±n/a nM |
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| Citation |  Krieger V; Hamacher A; Gertzen CGW; Senger J; Zwinderman MRH; Marek M; Romier C; Dekker FJ; Kurz T; Jung M; Gohlke H; Kassack MU; Hansen FK Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups. J Med Chem 60:5493-5506 (2017) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Histone deacetylase 1/2/3/6 |
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| Name: | Histone deacetylase 1/2/3/6 |
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| Synonyms: | n/a |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of ChEMBL is 1667226 |
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| Components: | This complex has 4 components. |
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| Component 1 |
| Name: | Histone deacetylase 1/6 |
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| Synonyms: | HD1 | Histone deacetylase 1 (HDAC1) | Human HDAC1 | RPD3L1 |
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| Type: | Enzyme |
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| Mol. Mass.: | 55090.27 |
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| Organism: | Homo sapiens (Human) |
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| Description: | Purified from NIH 3T3 cells harboring human HDAC1 using an anti-FLAG M2 antibody. |
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| Residue: | 482 |
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| Sequence: | MAQTQGTRRKVCYYYDGDVGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKAN
AEEMTKYHSDDYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAS
AVKLNKQQTDIAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHG
DGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNYPLRDGIDDESYEAI
FKPVMSKVMEMFQPSAVVLQCGSDSLSGDRLGCFNLTIKGHAKCVEFVKSFNLPMLMLGG
GGYTIRNVARCWTYETAVALDTEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTNEYLE
KIKQRLFENLRMLPHAPGVQMQAIPEDAIPEESGDEDEDDPDKRISICSSDKRIACEEEF
SDSEEEGEGGRKNSSNFKKAKRVKTEDEKEKDPEEKKEVTEEEKTKEEKPEAKGVKEEVK
LA
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| Component 2 |
| Name: | Histone deacetylase 1/2/3 |
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| Synonyms: | HD3 | Histone deacetylase 3 (HDAC3) | Human HDAC3 | RPD3-2 | SMAP45 |
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| Type: | Enzyme |
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| Mol. Mass.: | 48829.55 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 428 |
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| Sequence: | MAKTVAYFYDPDVGNFHYGAGHPMKPHRLALTHSLVLHYGLYKKMIVFKPYQASQHDMCR
FHSEDYIDFLQRVSPTNMQGFTKSLNAFNVGDDCPVFPGLFEFCSRYTGASLQGATQLNN
KICDIAINWAGGLHHAKKFEASGFCYVNDIVIGILELLKYHPRVLYIDIDIHHGDGVQEA
FYLTDRVMTVSFHKYGNYFFPGTGDMYEVGAESGRYYCLNVPLRDGIDDQSYKHLFQPVI
NQVVDFYQPTCIVLQCGADSLGCDRLGCFNLSIRGHGECVEYVKSFNIPLLVLGGGGYTV
RNVARCWTYETSLLVEEAISEELPYSEYFEYFAPDFTLHPDVSTRIENQNSRQYLDQIRQ
TIFENLKMLNHAPSVQIHDVPADLLTYDRTDEADAEERGPEENYSRPEAPNEFYDGDHDN
DKESDVEI
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| Component 3 |
| Name: | Histone deacetylase 1/6 |
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| Synonyms: | HD6 | Histone deacetylase 6 (HDAC6) | Human HDAC6 | KIAA0901 | ORF Names:JM21 |
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| Type: | Chromatin regulator; hydrolase; repressor |
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| Mol. Mass.: | 131381.51 |
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| Organism: | Homo sapiens (Human) |
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| Description: | The assay was performed using isolated HDAC6 that had been expressed as full-length 6x His-tagged fusion proteins in a baculovirus expression system in Sf9 cells. |
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| Residue: | 1215 |
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| Sequence: | MTSTGQDSTTTRQRRSRQNPQSPPQDSSVTSKRNIKKGAVPRSIPNLAEVKKKGKMKKLG
QAMEEDLIVGLQGMDLNLEAEALAGTGLVLDEQLNEFHCLWDDSFPEGPERLHAIKEQLI
QEGLLDRCVSFQARFAEKEELMLVHSLEYIDLMETTQYMNEGELRVLADTYDSVYLHPNS
YSCACLASGSVLRLVDAVLGAEIRNGMAIIRPPGHHAQHSLMDGYCMFNHVAVAARYAQQ
KHRIRRVLIVDWDVHHGQGTQFTFDQDPSVLYFSIHRYEQGRFWPHLKASNWSTTGFGQG
QGYTINVPWNQVGMRDADYIAAFLHVLLPVALEFQPQLVLVAAGFDALQGDPKGEMAATP
AGFAQLTHLLMGLAGGKLILSLEGGYNLRALAEGVSASLHTLLGDPCPMLESPGAPCRSA
QASVSCALEALEPFWEVLVRSTETVERDNMEEDNVEESEEEGPWEPPVLPILTWPVLQSR
TGLVYDQNMMNHCNLWDSHHPEVPQRILRIMCRLEELGLAGRCLTLTPRPATEAELLTCH
SAEYVGHLRATEKMKTRELHRESSNFDSIYICPSTFACAQLATGAACRLVEAVLSGEVLN
GAAVVRPPGHHAEQDAACGFCFFNSVAVAARHAQTISGHALRILIVDWDVHHGNGTQHMF
EDDPSVLYVSLHRYDHGTFFPMGDEGASSQIGRAAGTGFTVNVAWNGPRMGDADYLAAWH
RLVLPIAYEFNPELVLVSAGFDAARGDPLGGCQVSPEGYAHLTHLLMGLASGRIILILEG
GYNLTSISESMAACTRSLLGDPPPLLTLPRPPLSGALASITETIQVHRRYWRSLRVMKVE
DREGPSSSKLVTKKAPQPAKPRLAERMTTREKKVLEAGMGKVTSASFGEESTPGQTNSET
AVVALTQDQPSEAATGGATLAQTISEAAIGGAMLGQTTSEEAVGGATPDQTTSEETVGGA
ILDQTTSEDAVGGATLGQTTSEEAVGGATLAQTTSEAAMEGATLDQTTSEEAPGGTELIQ
TPLASSTDHQTPPTSPVQGTTPQISPSTLIGSLRTLELGSESQGASESQAPGEENLLGEA
AGGQDMADSMLMQGSRGLTDQAIFYAVTPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQ
ENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKN
IAHQNKFGEDMPHPH
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| Component 4 |
| Name: | Histone deacetylase 2 |
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| Synonyms: | HD2 | HDAC2 | Histone deacetylase 2 (HDAC2) | Human HDAC2 |
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| Type: | Chromatin regulator; hydrolase; repressor |
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| Mol. Mass.: | 55356.54 |
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| Organism: | Homo sapiens (Human) |
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| Description: | The assay was performed using isolated HDAC2 that had been expressed as full-length 6x His-tagged fusion proteins in a baculovirus expression system in Sf9 cells. |
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| Residue: | 488 |
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| Sequence: | MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKA
TAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVA
GAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHH
GDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQ
IFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLG
GGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYM
EKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEE
FSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGT
KSEQLSNP
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| BDBM50239824 |
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| n/a |
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| Name | BDBM50239824 |
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| Synonyms: | CHEMBL4069631 |
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| Type | Small organic molecule |
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| Emp. Form. | C24H32N4O4 |
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| Mol. Mass. | 440.5353 |
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| SMILES | CN(C)c1ccc(cc1)C(=O)N(CCCCCC(=O)NO)CC(=O)NCc1ccccc1 |
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| Structure | 
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