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Target
Histone-lysine N-methyltransferase SETDB1
Ligand
BDBM50521989
Substrate
n/a
Meas. Tech.
ChEMBL_1885904 (CHEMBL4387486)
Kd
4000000±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:
BDBM50521989
Synonyms:
CHEMBL4453131
Type:
Small organic molecule
Emp. Form.:
C12H16N4O2S
Mol. Mass.:
280.346
SMILES:
Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O |(26.57,-10.36,;28.03,-9.88,;28.5,-8.42,;30.04,-8.41,;30.52,-9.88,;31.99,-10.35,;29.28,-10.79,;29.29,-12.33,;27.97,-13.1,;27.96,-14.64,;29.3,-15.41,;30.64,-14.64,;30.63,-13.09,;31.96,-12.32,;33.3,-13.08,;33.3,-14.61,;31.97,-15.4,;34.84,-14.61,;34.07,-15.95,)|
Structure:
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