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BDBM50236005

E3L049268
Internal ID: BDB049268
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049268/BDB049268.sdf
Basic Properties
Compound ID
E3L049268
Internal ID
BDB049268
Molecular formula
C23H22N6
Molecular weight
382.471000
Exact mass
382.190595
XLogP
3.9417
TPSA
69.2500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 21800.00000000 nM
1 activity record(s) imported
InChIKey
QLKBCENFIRCWBD-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccccc3)n3cnnc23)cc1
Aliases
BDBM50236005 (preferred) 5-(Benzylamino)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (source_name) BDBM50236005 (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:BDBM50236005 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236005 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137635373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccccc3)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049268/BDB049268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049268/BDB049268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049268/BDB049268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049268/BDB049268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049268/BDB049268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236005 IC50 21800 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1