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US9580437, Example 148

E3L013150
Internal ID: BDB013150
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013150/BDB013150.sdf
Basic Properties
Compound ID
E3L013150
Internal ID
BDB013150
Molecular formula
C20H19F2N7O
Molecular weight
411.416000
Exact mass
411.161915
XLogP
3.3939
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.20000000 nM
3 activity record(s) imported
InChIKey
AZZMTUDPRNUAOO-UHFFFAOYSA-N
SMILES
CC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(F)n1
Aliases
BDBM291833 (preferred) US9580437, Example 148 (source_name) BDBM291833 (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:BDBM291833 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291833 Open - 10.7270/Q24T6MD7
PubChem CID137528700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013150/BDB013150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013150/BDB013150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013150/BDB013150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013150/BDB013150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013150/BDB013150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291833 IC50 5.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291833 IC50 25 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291833 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1