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US10676479, Example 107

E3L019135
Internal ID: BDB019135
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019135/BDB019135.sdf
Basic Properties
Compound ID
E3L019135
Internal ID
BDB019135
Molecular formula
C24H23FN6O3
Molecular weight
462.485000
Exact mass
462.181567
XLogP
2.5079
TPSA
113.6700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.90000000 nM
3 activity record(s) imported
InChIKey
LUPMMWSBCIYWFQ-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C(=O)NCCO)c12
Aliases
BDBM451077 (preferred) US10676479, Example 107 (source_name) BDBM451077 (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:BDBM451077 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451077 Open - 10.7270/Q2TQ64M9
PubChem CID139346209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C(=O)NCCO)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019135/BDB019135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019135/BDB019135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019135/BDB019135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019135/BDB019135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019135/BDB019135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451077 IC50 7.7 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451077 IC50 6.9 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451077 IC50 26 nM High DOI: 10.7270/Q2TQ64M9 1