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US11220509, Example 3

E3L023029
Internal ID: BDB023029
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB023029/BDB023029.sdf
Basic Properties
Compound ID
E3L023029
Internal ID
BDB023029
Molecular formula
C18H14BrFN4O3
Molecular weight
433.237000
Exact mass
432.023331
XLogP
4.1659
TPSA
81.6600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 300.00000000 nM
6 activity record(s) imported
InChIKey
YFVGSCVBPNBEPB-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cn2c(NCc3c(F)ccc4occc34)ncc(Br)c2n1
Aliases
BDBM533353 (preferred) US11220509, Example 3 (source_name) BDBM533353 (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:BDBM533353 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533353 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533353 Open - 10.7270/Q2J969K9
PubChem CID139381694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cn2c(NCc3c(F)ccc4occc34)ncc(Br)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023029/BDB023029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023029/BDB023029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023029/BDB023029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023029/BDB023029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023029/BDB023029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533353 IC50 >500 nM Uncertain DOI: 10.7270/Q2J969K9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533353 IC50 >500 nM Uncertain DOI: 10.7270/Q2J969K9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533353 IC50 300 nM Moderate DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533353 IC50 300 nM Moderate DOI: 10.7270/Q2J969K9 1