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Target
Histone-lysine N-methyltransferase SETDB1
Ligand
BDBM50521990
Substrate
n/a
Meas. Tech.
ChEMBL_1885903 (CHEMBL4387485)
Kd
3500000±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:
BDBM50521990
Synonyms:
CHEMBL4576037
Type:
Small organic molecule
Emp. Form.:
C13H16N4O
Mol. Mass.:
244.2923
SMILES:
CC(=O)NCc1ccccc1-n1c(C)nnc1C |(16.59,-9.42,;15.25,-8.66,;15.25,-7.12,;13.92,-9.43,;12.59,-8.67,;11.26,-9.44,;11.26,-10.99,;9.92,-11.76,;8.59,-10.99,;8.59,-9.45,;9.92,-8.68,;9.92,-7.14,;8.66,-6.24,;7.2,-6.73,;9.13,-4.78,;10.67,-4.77,;11.15,-6.24,;12.62,-6.71,)|
Structure:
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