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Target
Histone-lysine N-methyltransferase SETDB1
Ligand
BDBM50521986
Substrate
n/a
Meas. Tech.
ChEMBL_1885903 (CHEMBL4387485)
Kd
10000000±n/a nM
Citation
 Mader, P; Mendoza-Sanchez, R; Iqbal, A; Dong, A; Dobrovetsky, E; Corless, VB; Liew, SK; Houliston, SR; De Freitas, RF; Smil, D; Sena, CCD; Kennedy, S; Diaz, DB; Wu, H; Dombrovski, L; Allali-Hassani, A; Min, J; Schapira, M; Vedadi, M; Brown, PJ; Santhakumar, V; Yudin, AK; Arrowsmith, CH Identification and characterization of the first fragment hits for SETDB1 Tudor domain. Bioorg Med Chem 27:3866-3878 (2019) [PubMed]  Article 
Target
Name:
Histone-lysine N-methyltransferase SETDB1
Synonyms:
ERG-associated protein with SET domain | ESET | H3-K9-HMTase 4 | Histone H3-K9 methyltransferase 4 | KIAA0067 | KMT1E | Lysine N-methyltransferase 1E | SET domain bifurcated 1 | SETB1_HUMAN | SETDB1
Type:
Enzyme
Mol. Mass.:
143146.23
Organism:
Homo sapiens (Human)
Description:
Q15047
Residue:
1291
Sequence:
MSSLPGCIGLDAATATVESEEIAELQQAVVEELGISMEELRHFIDEELEKMDCVQQRKKQLAELETWVIQKESEVAHVDQLFDDASRAVTNCESLVKDFYSKLGLQYRDSSSEDESSRPTEIIEIPDEDDDVLSIDSGDAGSRTPKDQKLREAMAALRKSAQDVQKFMDAVNKKSSSQDLHKGTLSQMSGELSKDGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMKTSSASALEKKQGQLRTRPNMGAVRSKGPVVQYTQDLTGTGTQFKPVEPPQPTAPPAPPFPPAPPLSPQAGDSDLESQLAQSRKQVAKKSTSFRPGSVGSGHSSPTSPALSENVSGGKPGINQTYRSPLGSTASAPAPSALPAPPAPPVFHGMLERAPAEPSYRAPMEKLFYLPHVCSYTCLSRVRPMRNEQYRGKNPLLVPLLYDFRRMTARRRVNRKMGFHVIYKTPCGLCLRTMQEIERYLFETGCDFLFLEMFCLDPYVLVDRKFQPYKPFYYILDITYGKEDVPLSCVNEIDTTPPPQVAYSKERIPGKGVFINTGPEFLVGCDCKDGCRDKSKCACHQLTIQATACTPGGQINPNSGYQYKRLEECLPTGVYECNKRCKCDPNMCTNRLVQHGLQVRLQLFKTQNKGWGIRCLDDIAKGSFVCIYAGKILTDDFADKEGLEMGDEYFANLDHIESVENFKEGYESDAPCSSDSSGVDLKDQEDGNSGTEDPEESNDDSSDDNFCKDEDFSTSSVWRSYATRRQTRGQKENGLSETTSKDSHPPDLGPPHIPVPPSIPVGGCNPPSSEETPKNKVASWLSCNSVSEGGFADSDSHSSFKTNEGGEGRAGGSRMEAEKASTSGLGIKDEGDIKQAKKEDTDDRNKMSVVTESSRNYGYNPSPVKPEGLRRPPSKTSMHQSRRLMASAQSNPDDVLTLSSSTESEGESGTSRKPTAGQTSATAVDSDDIQTISSGSEGDDFEDKKNMTGPMKRQVAVKSTRGFALKSTHGIAIKSTNMASVDKGESAPVRKNTRQFYDGEESCYIIDAKLEGNLGRYLNHSCSPNLFVQNVFVDTHDLRFPWVAFFASKRIRAGTELTWDYNYEVGSVEGKELLCCCGAIECRGRLL
  
Inhibitor
Name:
BDBM50521986
Synonyms:
CHEMBL4451286
Type:
Small organic molecule
Emp. Form.:
C14H15N5O
Mol. Mass.:
269.3018
SMILES:
CC(=O)NCc1cc(ccc1-n1c(C)nnc1C)C#N |(53.93,-7.53,;52.59,-6.77,;52.59,-5.23,;51.26,-7.54,;49.93,-6.78,;48.6,-7.55,;48.6,-9.1,;47.26,-9.87,;45.93,-9.1,;45.93,-7.56,;47.26,-6.79,;47.26,-5.25,;48.49,-4.35,;49.96,-4.82,;48.01,-2.88,;46.47,-2.89,;46,-4.35,;44.54,-4.84,;47.26,-11.41,;47.26,-12.95,)|
Structure:
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