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EED226 Negative Control

E3L049252
Internal ID: BDB049252
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049252/BDB049252.sdf
Basic Properties
Compound ID
E3L049252
Internal ID
BDB049252
Molecular formula
C17H14N4O
Molecular weight
290.326000
Exact mass
290.116761
XLogP
3.6014
TPSA
55.3600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 20490.00000000 nM
1 activity record(s) imported
InChIKey
VXPVKLJHSFYIKG-UHFFFAOYSA-N
SMILES
c1ccc(-c2cnc(NCc3ccco3)n3ccnc23)cc1
Aliases
BDBM50235988 (preferred) EED226 Negative Control (source_name) BDBM50235988 (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:BDBM50235988 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235988 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137648303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2cnc(NCc3ccco3)n3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049252/BDB049252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049252/BDB049252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049252/BDB049252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049252/BDB049252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049252/BDB049252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235988 IC50 20490 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1