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US10676479, Example 81

E3L019109
Internal ID: BDB019109
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019109/BDB019109.sdf
Basic Properties
Compound ID
E3L019109
Internal ID
BDB019109
Molecular formula
C27H27FN8O
Molecular weight
498.566000
Exact mass
498.229186
XLogP
3.4910
TPSA
94.6100
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 15.00000000 nM
3 activity record(s) imported
InChIKey
VAISVTUAPAKOSV-UHFFFAOYSA-N
SMILES
CCN1CCN(c2ccc(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnc(C#N)c34)cn2)CC1
Aliases
BDBM451051 (preferred) US10676479, Example 81 (source_name) BDBM451051 (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:BDBM451051 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451051 Open - 10.7270/Q2TQ64M9
PubChem CID139346231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(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/BDB019109/BDB019109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019109/BDB019109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019109/BDB019109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019109/BDB019109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019109/BDB019109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451051 IC50 25 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451051 IC50 35 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451051 IC50 15 nM High DOI: 10.7270/Q2TQ64M9 1