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Target
Histone-lysine N-methyltransferase, H3 lysine-79 specific
Ligand
BDBM50604419
Substrate
n/a
Meas. Tech.
ChEMBL_2247729 (CHEMBL5161939)
IC50
2.1±n/a nM
Citation
 Khirsariya, P; Pospí?il, P; Maier, L; Boudný, M; Babá?, M; Kroutil, O; Mráz, M; Vácha, R; Paruch, K Synthesis and Profiling of Highly Selective Inhibitors of Methyltransferase DOT1L Based on Carbocyclic C-Nucleosides. J Med Chem 65:5701-5723 (2022) [PubMed] 
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:
BDBM50604419
Synonyms:
CHEMBL5196874
Type:
Small organic molecule
Emp. Form.:
C32H45N7O2
Mol. Mass.:
559.7454
SMILES:
CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,22.24,24.27,wD:10.11,8.8,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
Structure:
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