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Target
Histone-lysine N-methyltransferase SETDB1
Ligand
BDBM50521992
Substrate
n/a
Meas. Tech.
ChEMBL_1885903 (CHEMBL4387485)
Kd
2500000±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:
BDBM50521992
Synonyms:
CHEMBL4455427
Type:
Small organic molecule
Emp. Form.:
C13H15ClN4O
Mol. Mass.:
278.737
SMILES:
CC(=O)NCc1cc(Cl)ccc1-n1c(C)nnc1C |(40.76,-7.93,;39.42,-7.16,;39.41,-5.62,;38.09,-7.94,;36.75,-7.17,;35.42,-7.95,;35.43,-9.5,;34.09,-10.27,;34.09,-11.81,;32.75,-9.5,;32.76,-7.96,;34.09,-7.19,;34.08,-5.65,;35.32,-4.74,;36.78,-5.21,;34.84,-3.28,;33.3,-3.28,;32.83,-4.75,;31.36,-5.23,)|
Structure:
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