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BDBM50616305

E3L063333
Internal ID: BDB063333
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063333/BDB063333.sdf
Basic Properties
Compound ID
E3L063333
Internal ID
BDB063333
Molecular formula
C19H15N5O
Molecular weight
329.363000
Exact mass
329.127660
XLogP
4.0827
TPSA
71.1500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 5243.00000000 nM
1 activity record(s) imported
InChIKey
VSGIQGNBLAEVSJ-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3ccc4[nH]ccc4c3)c3nccn23)c1
Aliases
BDBM50616305 (preferred) N-(furan-2-ylmethyl)-8-(1H-indol-5-yl)imidazo[1,2-c]pyrimidin-5-amine (source_name) BDBM50616305 (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:BDBM50616305 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616305 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172449180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3ccc4[nH]ccc4c3)c3nccn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063333/BDB063333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063333/BDB063333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063333/BDB063333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063333/BDB063333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063333/BDB063333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616305 IC50 5243 nM Low DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1