Reaction Details Report a problem with these data
Target
Histone-lysine N-methyltransferase, H3 lysine-79 specific
Ligand
BDBM50262964
Substrate
n/a
Meas. Tech.
ChEBML_1697276
IC50
2160±n/a nM
Citation
 Liu, T; Xie, W; Li, C; Ren, H; Mao, Y; Chen, G; Cheng, M; Zhao, D; Shen, J; Li, J; Zhou, Y; Xiong, B; Chen, YL Preparation of 5'-deoxy-5'-amino-5'-C-methyl adenosine derivatives and their activity against DOT1L. Bioorg Med Chem Lett 27:4960-4963 (2017) [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:
BDBM50262964
Synonyms:
CHEMBL4100144
Type:
Small organic molecule
Emp. Form.:
C45H60N10O3
Mol. Mass.:
789.0231
SMILES:
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(35.12,-40.86,;35.12,-42.41,;36.37,-41.49,;37.62,-42.4,;37.14,-43.88,;38.06,-45.11,;35.6,-43.88,;34.7,-45.13,;39.09,-41.92,;39.56,-40.45,;41.1,-40.44,;41.59,-41.91,;43,-42.53,;44.25,-41.62,;43.17,-44.06,;41.92,-44.98,;40.51,-44.35,;40.34,-42.82,;33.72,-41.76,;33.79,-40.21,;32.28,-42.3,;32.28,-43.85,;31.19,-44.94,;32.28,-46.04,;32.28,-47.58,;30.95,-48.35,;30.95,-49.89,;29.71,-50.79,;30.2,-52.26,;29.43,-53.58,;30.2,-54.91,;31.74,-54.91,;32.5,-53.58,;31.73,-52.26,;32.21,-50.79,;29.42,-56.24,;30.75,-57.01,;29.42,-57.78,;27.89,-56.25,;33.38,-44.94,;31.18,-41.21,;31.17,-39.66,;29.62,-39.67,;28.53,-38.59,;28.91,-37.1,;27.82,-36.02,;28.04,-34.5,;26.67,-33.81,;26.26,-32.33,;24.77,-31.94,;23.69,-33.05,;24.1,-34.52,;25.59,-34.91,;26.29,-36.27,;24.35,-30.46,;22.9,-30.97,;23.18,-29.46,;25.44,-29.36,;29.63,-41.22,)|
Structure:
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