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US11091495, Example 140

E3L021298
Internal ID: BDB021298
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021298/BDB021298.sdf
Basic Properties
Compound ID
E3L021298
Internal ID
BDB021298
Molecular formula
C20H20FN7O
Molecular weight
393.426000
Exact mass
393.171336
XLogP
1.6967
TPSA
90.5100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 500.00000000 nM
2 activity record(s) imported
InChIKey
HPRRNWSWKSVYEO-UHFFFAOYSA-N
SMILES
N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(N3CCNCC3)c2n1
Aliases
BDBM513779 (preferred) US11091495, Example 140 (source_name) BDBM513779 (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:BDBM513779 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513779 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513779 Open - 10.7270/Q2V69NQ4
PubChem CID156230110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(N3CCNCC3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021298/BDB021298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021298/BDB021298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021298/BDB021298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021298/BDB021298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021298/BDB021298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513779 IC50 >500 nM Uncertain DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513779 IC50 >500 nM Uncertain DOI: 10.7270/Q2V69NQ4 1