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BDBM50236024

E3L049287
Internal ID: BDB049287
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049287/BDB049287.sdf
Basic Properties
Compound ID
E3L049287
Internal ID
BDB049287
Molecular formula
C22H24N6O
Molecular weight
388.475000
Exact mass
388.201159
XLogP
3.4736
TPSA
67.5800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
RRJHFRSYECVXSF-UHFFFAOYSA-N
SMILES
COc1ccccc1CNc1ncc(-c2ccc(CN(C)C)cc2)c2nncn12
Aliases
BDBM50236024 (preferred) 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50236024 (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:BDBM50236024 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236024 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137646810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CNc1ncc(-c2ccc(CN(C)C)cc2)c2nncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049287/BDB049287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049287/BDB049287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049287/BDB049287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049287/BDB049287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049287/BDB049287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236024 IC50 94 nM High DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1