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BDBM50616331

E3L063359
Internal ID: BDB063359
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063359/BDB063359.sdf
Basic Properties
Compound ID
E3L063359
Internal ID
BDB063359
Molecular formula
C18H14N6O
Molecular weight
330.351000
Exact mass
330.122909
XLogP
3.4777
TPSA
84.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
QIEWQHLMHMLRBF-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3cccc4cc[nH]c34)c3nncn23)c1
Aliases
BDBM50616331 (preferred) BDBM50616331 (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:BDBM50616331 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616331 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3cccc4cc[nH]c34)c3nncn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063359/BDB063359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063359/BDB063359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063359/BDB063359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063359/BDB063359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063359/BDB063359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616331 IC50 2.7 nM Very high DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616331 Kd 4.4 nM Very high DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1