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Target
Histone-lysine N-methyltransferase EZH2
Ligand
BDBM50594114
Substrate
n/a
Meas. Tech.
ChEMBL_2210977 (CHEMBL5123926)
IC50
0.400000±n/a nM
Citation
 Xia, J; Li, J; Tian, L; Ren, X; Liu, C; Liang, C Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects. J Med Chem 65:7016-7043 (2022) [PubMed] 
Target
Name:
Histone-lysine N-methyltransferase EZH2
Synonyms:
ENX-1 | EZH2 | EZH2_HUMAN | Enhancer of zeste homolog 2 (EZH2) | Histone-lysine N-methyltransferase EZH2 | KMT6 | Lysine N-methyltransferase 6
Type:
Protein
Mol. Mass.:
85367.84
Organism:
Homo sapiens (Human)
Description:
Q15910
Residue:
746
Sequence:
MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPPKRPGGRRRGRLPNNSSRPSTPTINVLESKDTDSDREAGTETGGENNDKEEEEKKDETSSSSEANSRCQTPIKMKPNIEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKESSIIAPAPAEDVDTPPRKKKRKHRLWAAHCRKIQLKKDGSSNHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQADALKYVGIEREMEIP
  
Inhibitor
Name:
BDBM50594114
Synonyms:
CHEMBL5191375
Type:
Small organic molecule
Emp. Form.:
C31H39N5O3S
Mol. Mass.:
564.757
SMILES:
[2H]C([2H])([2H])Sc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(CC2)OC)c2ccc(cc12)-c1cnn(C)c1 |r,wD:21.22,(-2.68,5.46,;-4.01,4.69,;-5.35,5.46,;-4.01,6.23,;-4.01,3.15,;-5.35,2.38,;-6.68,3.15,;-8.02,2.38,;-9.35,3.15,;-8.02,.84,;-6.68,.07,;-6.68,-1.47,;-5.35,.84,;-4.01,.07,;-2.68,.84,;-1.35,.07,;-1.35,-1.47,;-.01,.84,;.15,2.37,;-.94,3.46,;1.65,2.69,;2.42,4.03,;1.65,5.36,;3.96,4.03,;4.73,5.36,;6.27,5.36,;7.04,4.02,;6.28,2.7,;4.74,2.69,;8.58,4.02,;9.35,5.36,;2.42,1.36,;3.92,1.04,;4.4,-.43,;3.38,-1.57,;1.87,-1.26,;1.39,.21,;3.78,-3.05,;2.81,-4.25,;3.65,-5.54,;5.13,-5.14,;6.22,-6.23,;5.21,-3.61,)|
Structure:
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