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US10676479, Example 87

E3L019115
Internal ID: BDB019115
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019115/BDB019115.sdf
Basic Properties
Compound ID
E3L019115
Internal ID
BDB019115
Molecular formula
C27H25FN8O2
Molecular weight
512.549000
Exact mass
512.208450
XLogP
3.0176
TPSA
111.6800
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
ZUUHBEUUSFAXQX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
Aliases
BDBM451057 (preferred) US10676479, Example 87 (source_name) BDBM451057 (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:BDBM451057 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451057 Open - 10.7270/Q2TQ64M9
PubChem CID139346169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019115/BDB019115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019115/BDB019115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019115/BDB019115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019115/BDB019115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019115/BDB019115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451057 IC50 30 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451057 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451057 IC50 17 nM High DOI: 10.7270/Q2TQ64M9 1