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Target
Histone-lysine N-methyltransferase, H3 lysine-79 specific
Ligand
BDBM50536819
Substrate
n/a
Meas. Tech.
ChEMBL_1934645 (CHEMBL4480297)
Ki
0.360000±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:
BDBM50536819
Synonyms:
CHEMBL4534250
Type:
Small organic molecule
Emp. Form.:
C24H19Cl2N7OS
Mol. Mass.:
524.425
SMILES:
CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(cnc4Cl)-c4c(C)ncn(C)c4=O)c3c2)n1 |(34.66,-43.04,;33.33,-43.82,;33.34,-45.35,;34.68,-46.12,;34.68,-47.66,;33.35,-48.43,;32.02,-47.66,;30.69,-48.43,;29.36,-47.67,;29.35,-46.12,;28.02,-45.36,;26.69,-46.13,;25.23,-45.65,;24.32,-46.89,;22.78,-46.88,;25.22,-48.14,;24.74,-49.6,;23.23,-49.91,;22.75,-51.37,;23.77,-52.52,;25.29,-52.2,;25.76,-50.74,;27.27,-50.42,;21.24,-51.68,;20.76,-53.14,;21.78,-54.29,;19.25,-53.46,;18.22,-52.31,;18.71,-50.84,;17.68,-49.69,;20.22,-50.53,;20.7,-49.07,;26.69,-47.67,;28.02,-48.44,;32.01,-46.13,)|
Structure:
Search PDB for entries with ligand similarity: