< Back to small molecule database

BDBM490321

E3L020765
Internal ID: BDB020765
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020765/BDB020765.sdf
Basic Properties
Compound ID
E3L020765
Internal ID
BDB020765
Molecular formula
C33H38F3N7O3
Molecular weight
637.707000
Exact mass
637.298823
XLogP
4.4539
TPSA
107.0000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
GUTYCSPKDSWGEZ-OAQYLSRUSA-N
SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4)ccn2c([C@@H](C)N2CCN(CC(F)(F)F)CC2)c1C
Aliases
BDBM490321 (preferred) BDBM490321 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490321 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490321 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490321 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4)ccn2c([C@@H](C)N2CCN(CC(F)(F)F)CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020765/BDB020765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020765/BDB020765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020765/BDB020765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020765/BDB020765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020765/BDB020765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490321 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490321 IC50 <100 nM High DOI: 10.7270/Q21C210W 1