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US10676479, Example 82

E3L019110
Internal ID: BDB019110
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019110/BDB019110.sdf
Basic Properties
Compound ID
E3L019110
Internal ID
BDB019110
Molecular formula
C25H22FN7O2
Molecular weight
471.496000
Exact mass
471.181901
XLogP
3.1857
TPSA
100.6000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 6.80000000 nM
3 activity record(s) imported
InChIKey
MYAQSXVDXIGHBQ-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(N4CCOCC4)nc3)c12
Aliases
BDBM451052 (preferred) US10676479, Example 82 (source_name) BDBM451052 (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:BDBM451052 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451052 Open - 10.7270/Q2TQ64M9
PubChem CID139346195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(N4CCOCC4)nc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019110/BDB019110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019110/BDB019110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019110/BDB019110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019110/BDB019110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019110/BDB019110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451052 IC50 18 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451052 IC50 6.8 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451052 IC50 8.3 nM Very high DOI: 10.7270/Q2TQ64M9 1