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US9580437, Example 218

E3L013219
Internal ID: BDB013219
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013219/BDB013219.sdf
Basic Properties
Compound ID
E3L013219
Internal ID
BDB013219
Molecular formula
C19H14N6O
Molecular weight
342.362000
Exact mass
342.122909
XLogP
3.5446
TPSA
81.1400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 26.00000000 nM
4 activity record(s) imported
InChIKey
ITXKZEROEOVKAH-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2ccoc2c1
Aliases
BDBM291903 (preferred) US9580437, Example 218 (source_name) BDBM291903 (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:BDBM291903 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291903 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2ccoc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013219/BDB013219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013219/BDB013219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013219/BDB013219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013219/BDB013219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013219/BDB013219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291903 IC50 26 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291903 IC50 39 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291903 IC50 39 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291903 IC50 26 nM High DOI: 10.7270/Q29W0JNH 1