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US11220509, Example 140

E3L023104
Internal ID: BDB023104
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB023104/BDB023104.sdf
Basic Properties
Compound ID
E3L023104
Internal ID
BDB023104
Molecular formula
C21H22FN5O3
Molecular weight
411.437000
Exact mass
411.170668
XLogP
2.5806
TPSA
100.7800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 500.00000000 nM
2 activity record(s) imported
InChIKey
AQEHGQLBCAFNCH-UHFFFAOYSA-N
SMILES
O=C(O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCNCC3)c2n1
Aliases
BDBM533517 (preferred) US11220509, Example 140 (source_name) BDBM533517 (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:BDBM533517 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533517 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533517 Open - 10.7270/Q2J969K9
PubChem CID166595741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCNCC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023104/BDB023104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023104/BDB023104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023104/BDB023104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023104/BDB023104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023104/BDB023104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533517 IC50 >500 nM Uncertain DOI: 10.7270/Q2J969K9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533517 IC50 >500 nM Uncertain DOI: 10.7270/Q2J969K9 1