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BDBM50235996

E3L049260
Internal ID: BDB049260
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049260/BDB049260.sdf
Basic Properties
Compound ID
E3L049260
Internal ID
BDB049260
Molecular formula
C21H20N6O
Molecular weight
372.432000
Exact mass
372.169859
XLogP
3.5347
TPSA
82.3900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
FSCIJLWLJIELEZ-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccoc3)n3cnnc23)cc1
Aliases
BDBM50235996 (preferred) 8-[4-[(Dimethylamino)methyl]phenyl]-5-(furan-3-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (source_name) BDBM50235996 (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:BDBM50235996 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235996 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137650810 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(NCc3ccoc3)n3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049260/BDB049260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049260/BDB049260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049260/BDB049260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049260/BDB049260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049260/BDB049260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235996 IC50 9 nM Very high DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1