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US11220509, Example 142

E3L023103
Internal ID: BDB023103
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB023103/BDB023103.sdf
Basic Properties
Compound ID
E3L023103
Internal ID
BDB023103
Molecular formula
C20H14FN7O
Molecular weight
387.378000
Exact mass
387.124386
XLogP
2.7441
TPSA
101.0200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
YNRNVHJGNIKGPW-UHFFFAOYSA-N
SMILES
N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnn3)c2n1
Aliases
BDBM533500 (preferred) US11220509, Example 142 (source_name) BDBM533500 (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:BDBM533500 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533500 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533500 Open - 10.7270/Q2J969K9; 10.7270/Q2HQ43R4
PubChem CID155676959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnn3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023103/BDB023103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023103/BDB023103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023103/BDB023103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023103/BDB023103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023103/BDB023103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533500 IC50 <100 nM High DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533500 IC50 <100 nM High DOI: 10.7270/Q2J969K9 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM533500 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM533500 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1