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Target
Histone-lysine N-methyltransferase, H3 lysine-79 specific
Ligand
BDBM50536826
Substrate
n/a
Meas. Tech.
ChEMBL_1934645 (CHEMBL4480297)
Ki
0.080000±n/a nM
Citation
 Chen, C; Zhu, H; Stauffer, F; Caravatti, G; Vollmer, S; Machauer, R; Holzer, P; Möbitz, H; Scheufler, C; Klumpp, M; Tiedt, R; Beyer, KS; Calkins, K; Guthy, D; Kiffe, M; Zhang, J; Gaul, C Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach. ACS Med Chem Lett 7:735-40 (2016) [PubMed]  Article 
Target
Name:
Histone-lysine N-methyltransferase, H3 lysine-79 specific
Synonyms:
2.1.1.43 | DOT1-like protein | DOT1-like protein (Dot1L) | DOT1L | DOT1L_HUMAN | H3-K79-HMTase | Histone H3-K79 methyltransferase | Histone H3-K79 methyltransferase (DOT1L) | Histone Methyltransferase DOT1L | Histone-lysine N-methyltransferase, H3 lysine-79 specific (DOT1L) | KIAA1814 | KMT4 | Lysine N-methyltransferase 4
Type:
Protein
Mol. Mass.:
184911.91
Organism:
Homo sapiens (Human)
Description:
Q8TEK3
Residue:
1537
Sequence:
MGEKLELRLKSPVGAEPAVYPWPLPVYDKHHDAAHEIIETIRWVCEEIPDLKLAMENYVLIDYDTKSFESMQRLCDKYNRAIDSIHQLWKGTTQPMKLNTRPSTGLLRHILQQVYNHSVTDPEKLNNYEPFSPEVYGETSFDLVAQMIDEIKMTDDDLFVDLGSGVGQVVLQVAAATNCKHHYGVEKADIPAKYAETMDREFRKWMKWYGKKHAEYTLERGDFLSEEWRERIANTSVIFVNNFAFGPEVDHQLKERFANMKEGGRIVSSKPFAPLNFRINSRNLSDIGTIMRVVELSPLKGSVSWTGKPVSYYLHTIDRTILENYFSSLKNPKLREEQEAARRRQQRESKSNAATPTKGPEGKVAGPADAPMDSGAEEEKAGAATVKKPSPSKARKKKLNKKGRKMAGRKRGRPKKMNTANPERKPKKNQTALDALHAQTVSQTAASSPQDAYRSPHSPFYQLPPSVQRHSPNPLLVAPTPPALQKLLESFKIQYLQFLAYTKTPQYKASLQELLGQEKEKNAQLLGAAQQLLSHCQAQKEEIRRLFQQKLDELGVKALTYNDLIQAQKEISAHNQQLREQSEQLEQDNRALRGQSLQLLKARCEELQLDWATLSLEKLLKEKQALKSQISEKQRHCLELQISIVELEKSQRQQELLQLKSCVPPDDALSLHLRGKGALGRELEPDASRLHLELDCTKFSLPHLSSMSPELSMNGQAAGYELCGVLSRPSSKQNTPQYLASPLDQEVVPCTPSHVGRPRLEKLSGLAAPDYTRLSPAKIVLRRHLSQDHTVPGRPAASELHSRAEHTKENGLPYQSPSVPGSMKLSPQDPRPLSPGALQLAGEKSSEKGLRERAYGSSGELITSLPISIPLSTVQPNKLPVSIPLASVVLPSRAERARSTPSPVLQPRDPSSTLEKQIGANAHGAGSRSLALAPAGFSYAGSVAISGALAGSPASLTPGAEPATLDESSSSGSLFATVGSRSSTPQHPLLLAQPRNSLPASPAHQLSSSPRLGGAAQGPLPEASKGDLPSDSGFSDPESEAKRRIVFTITTGAGSAKQSPSSKHSPLTASARGDCVPSHGQDSRRRGRRKRASAGTPSLSAGVSPKRRALPSVAGLFTQPSGSPLNLNSMVSNINQPLEITAISSPETSLKSSPVPYQDHDQPPVLKKERPLSQTNGAHYSPLTSDEEPGSEDEPSSARIERKIATISLESKSPPKTLENGGGLAGRKPAPAGEPVNSSKWKSTFSPISDIGLAKSADSPLQASSALSQNSLFTFRPALEEPSADAKLAAHPRKGFPGSLSGADGLSPGTNPANGCTFGGGLAADLSLHSFSDGASLPHKGPEAAGLSSPLSFPSQRGKEGSDANPFLSKRQLDGLAGLKGEGSRGKEAGEGGLPLCGPTDKTPLLSGKAAKARDREVDLKNGHNLFISAAAVPPGSLLSGPGLAPAASSAGGAASSAQTHRSFLGPFPPGPQFALGPMSLQANLGSVAGSSVLQSLFSSVPAAAGLVHVSSAATRLTNSHAMGSFSGVAGGTVGGN
  
Inhibitor
Name:
BDBM50536826
Synonyms:
CHEMBL4590355
Type:
Small organic molecule
Emp. Form.:
C27H24N8O
Mol. Mass.:
476.5325
SMILES:
CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)|
Structure:
Search PDB for entries with ligand similarity: