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BDBM490291

E3L020738
Internal ID: BDB020738
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020738/BDB020738.sdf
Basic Properties
Compound ID
E3L020738
Internal ID
BDB020738
Molecular formula
C33H39F3N6O3
Molecular weight
624.708000
Exact mass
624.303574
XLogP
5.1028
TPSA
94.9700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
PWDITNYTFWHLRG-QHCPKHFHSA-N
SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3cc(C)nc(C)c3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
Aliases
BDBM490291 (preferred) BDBM490291 (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:BDBM490291 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490291 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490291 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(-c3cc(C)nc(C)c3)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/BDB020738/BDB020738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020738/BDB020738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020738/BDB020738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020738/BDB020738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020738/BDB020738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490291 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490291 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490291 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490291 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1