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Target
Histone-lysine N-methyltransferase SETDB1
Ligand
BDBM50521988
Substrate
n/a
Meas. Tech.
ChEMBL_1885903 (CHEMBL4387485)
Kd
1270000±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:
BDBM50521988
Synonyms:
CHEMBL4456448
Type:
Small organic molecule
Emp. Form.:
C30H48N10O7
Mol. Mass.:
660.7649
SMILES:
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN(C)C)C(=O)NCC(=O)NCc1nnc(C)n1-c1ccccc1CNC(C)=O |r,wU:7.7,1.1,wD:13.14,3.21,(17.89,-23.83,;16.56,-23.06,;15.22,-23.83,;16.56,-21.52,;15.22,-20.75,;13.89,-21.52,;13.89,-23.06,;12.56,-20.75,;12.56,-19.21,;13.89,-18.44,;11.22,-21.52,;9.89,-20.75,;9.89,-19.21,;8.56,-21.52,;7.22,-20.75,;8.56,-23.06,;7.22,-23.83,;7.22,-25.37,;5.89,-26.14,;5.89,-27.68,;4.55,-28.45,;7.22,-28.45,;17.89,-20.75,;17.89,-19.21,;19.23,-21.52,;20.56,-20.75,;21.89,-21.52,;21.89,-23.06,;23.23,-20.75,;24.56,-21.52,;25.9,-20.74,;26.36,-19.28,;27.9,-19.27,;28.39,-20.73,;29.85,-21.2,;27.15,-21.64,;27.16,-23.18,;25.82,-23.95,;25.83,-25.49,;27.17,-26.25,;28.5,-25.47,;28.49,-23.93,;29.82,-23.15,;31.16,-23.9,;32.48,-23.12,;33.82,-23.88,;32.47,-21.58,)|
Structure:
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