< Back to small molecule database

BDBM50616328

E3L063356
Internal ID: BDB063356
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063356/BDB063356.sdf
Basic Properties
Compound ID
E3L063356
Internal ID
BDB063356
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 142.00000000 nM
1 activity record(s) imported
InChIKey
JOKBULFMMQAMMF-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3cc4ccccc4[nH]3)c3nncn23)c1
Aliases
BDBM50616328 (preferred) N-(furan-2-ylmethyl)-8-(1H-indol-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616328 (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:BDBM50616328 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616328 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172443348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3cc4ccccc4[nH]3)c3nncn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063356/BDB063356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063356/BDB063356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063356/BDB063356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063356/BDB063356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063356/BDB063356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616328 IC50 142 nM Moderate DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1