< Back to small molecule database

BDBM490315

E3L020759
Internal ID: BDB020759
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020759/BDB020759.sdf
Basic Properties
Compound ID
E3L020759
Internal ID
BDB020759
Molecular formula
C34H42F3N7O3
Molecular weight
653.750000
Exact mass
653.330123
XLogP
5.1640
TPSA
98.2100
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
FNIKMLHBXVTEHZ-UHFFFAOYSA-N
SMILES
CCN(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(-c3ccnc(N(C)C)c3)ccn12)C1CCN(CC(F)(F)F)CC1
Aliases
BDBM490315 (preferred) BDBM490315 (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:BDBM490315 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490315 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490315 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(-c3ccnc(N(C)C)c3)ccn12)C1CCN(CC(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020759/BDB020759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020759/BDB020759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020759/BDB020759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020759/BDB020759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020759/BDB020759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490315 IC50 <100 nM High DOI: 10.7270/Q21C210W 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490315 IC50 <100 nM High DOI: 10.7270/Q21C210W 2 source records