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Target
DNA (cytosine-5)-methyltransferase 1
Ligand
BDBM50442103
Substrate
n/a
Meas. Tech.
ChEMBL_1722467 (CHEMBL4137467)
IC50
>50000±n/a nM
Citation
 Rabal, O; San José-Enériz, E; Agirre, X; Sánchez-Arias, JA; Vilas-Zornoza, A; Ugarte, A; de Miguel, I; Miranda, E; Garate, L; Fraga, M; Santamarina, P; Fernandez Perez, R; Ordoñez, R; Sáez, E; Roa, S; García-Barchino, MJ; Martínez-Climent, JA; Liu, Y; Wu, W; Xu, M; Prosper, F; Oyarzabal, J Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy. J Med Chem 61:6518-6545 (2018) [PubMed]  Article 
Target
Name:
DNA (cytosine-5)-methyltransferase 1
Synonyms:
DNMT1_HUMAN | DNMT1 | AIM | CXXC9 | DNMT | DNA (cytosine-5)-methyltransferase 1 (DNMT1) | CXXC-type zinc finger protein 9 | DNA (cytosine-5)-methyltransferase 1 isoform b | DNA MTase HsaI | DNA methyltransferase HsaI | M.HsaI | MCMT
Type:
Enzyme
Mol. Mass.:
183184.85
Organism:
Human
Description:
P26358
Residue:
1616
Sequence:
MPARTAPARVPTLAVPAISLPDDVRRRLKDLERDSLTEKECVKEKLNLLHEFLQTEIKNQLCDLETKLRKEELSEEGYLAKVKSLLNKDLSLENGAHAYNREVNGRLENGNQARSEARRVGMADANSPPKPLSKPRTPRRSKSDGEAKPEPSPSPRITRKSTRQTTITSHFAKGPAKRKPQEESERAKSDESIKEEDKDQDEKRRRVTSRERVARPLPAEEPERAKSGTRTEKEEERDEKEEKRLRSQTKEPTPKQKLKEEPDREARAGVQADEDEDGDEKDEKKHRSQPKDLAAKRRPEEKEPEKVNPQISDEKDEDEKEEKRRKTTPKEPTEKKMARAKTVMNSKTHPPKCIQCGQYLDDPDLKYGQHPPDAVDEPQMLTNEKLSIFDANESGFESYEALPQHKLTCFSVYCKHGHLCPIDTGLIEKNIELFFSGSAKPIYDDDPSLEGGVNGKNLGPINEWWITGFDGGEKALIGFSTSFAEYILMDPSPEYAPIFGLMQEKIYISKIVVEFLQSNSDSTYEDLINKIETTVPPSGLNLNRFTEDSLLRHAQFVVEQVESYDEAGDSDEQPIFLTPCMRDLIKLAGVTLGQRRAQARRQTIRHSTREKDRGPTKATTTKLVYQIFDTFFAEQIEKDDREDKENAFKRRRCGVCEVCQQPECGKCKACKDMVKFGGSGRSKQACQERRCPNMAMKEADDDEEVDDNIPEMPSPKKMHQGKKKKQNKNRISWVGEAVKTDGKKSYYKKVCIDAETLEVGDCVSVIPDDSSKPLYLARVTALWEDSSNGQMFHAHWFCAGTDTVLGATSDPLELFLVDECEDMQLSYIHSKVKVIYKAPSENWAMEGGMDPESLLEGDDGKTYFYQLWYDQDYARFESPPKTQPTEDNKFKFCVSCARLAEMRQKEIPRVLEQLEDLDSRVLYYSATKNGILYRVGDGVYLPPEAFTFNIKLSSPVKRPRKEPVDEDLYPEHYRKYSDYIKGSNLDAPEPYRIGRIKEIFCPKKSNGRPNETDIKIRVNKFYRPENTHKSTPASYHADINLLYWSDEEAVVDFKAVQGRCTVEYGEDLPECVQVYSMGGPNRFYFLEAYNAKSKSFEDPPNHARSPGNKGKGKGKGKGKPKSQACEPSEPEIEIKLPKLRTLDVFSGCGGLSEGFHQAGISDTLWAIEMWDPAAQAFRLNNPGSTVFTEDCNILLKLVMAGETTNSRGQRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYYRPRFFLLENVRNFVSFKRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQTRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLSSGPFRTITVRDTMSDLPEVRNGASALEISYNGEPQSWFQRQLRGAQYQPILRDHICKDMSALVAARMRHIPLAPGSDWRDLPNIEVRLSDGTMARKLRYTHHDRKNGRSSSGALRGVCSCVEAGKACDPAARQFNTLIPWCLPHTGNRHNHWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQGFPDTYRLFGNILDKHRQVGNAVPPPLAKAIGLEIKLCMLAKARESASAKIKEEEAAKD
  
Inhibitor
Name:
BDBM50442103
Synonyms:
CHEMBL2441082
Type:
Small organic molecule
Emp. Form.:
C29H44F2N6O2
Mol. Mass.:
546.7
SMILES:
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)N1CCC(F)(F)CC1
Structure:
Search PDB for entries with ligand similarity: