Reaction Details Report a problem with these data
Target
Histone-lysine N-methyltransferase EZH2
Ligand
BDBM50246938
Substrate
n/a
Meas. Tech.
ChEMBL_1677254 (CHEMBL4027397)
IC50
8.0±n/a nM
Citation
 Kung, PP; Bingham, P; Brooun, A; Collins, M; Deng, YL; Dinh, D; Fan, C; Gajiwala, KS; Grantner, R; Gukasyan, HJ; Hu, W; Huang, B; Kania, R; Kephart, SE; Krivacic, C; Kumpf, RA; Khamphavong, P; Kraus, M; Liu, W; Maegley, KA; Nguyen, L; Ren, S; Richter, D; Rollins, RA; Sach, N; Sharma, S; Sherrill, J; Spangler, J; Stewart, AE; Sutton, S; Uryu, S; Verhelle, D; Wang, H; Wang, S; Wythes, M; Xin, S; Yamazaki, S; Zhu, H; Zhu, J; Zehnder, L; Edwards, M Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquin J Med Chem 61:650-665 (2018) [PubMed]  Article 
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:
BDBM50246938
Synonyms:
CHEMBL4082565
Type:
Small organic molecule
Emp. Form.:
C22H21Cl2N3O4
Mol. Mass.:
462.326
SMILES:
COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(36.87,-43.31,;36.88,-41.77,;38.22,-41.01,;39.54,-41.78,;40.88,-41.02,;42.21,-41.8,;40.89,-39.48,;39.56,-38.7,;39.56,-37.16,;38.23,-39.47,;36.9,-38.69,;35.57,-39.46,;35.57,-41,;34.24,-41.76,;32.91,-41,;31.59,-41.76,;31.59,-43.3,;30.26,-41,;30.26,-39.46,;28.91,-38.69,;27.51,-39.32,;27.19,-40.82,;26.48,-38.17,;27.25,-36.84,;28.75,-37.16,;29.9,-36.13,;31.59,-38.69,;31.59,-37.15,;32.91,-39.46,;34.24,-38.68,;34.24,-37.14,)|
Structure:
Search PDB for entries with ligand similarity: