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BDBM50616322

E3L063350
Internal ID: BDB063350
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063350/BDB063350.sdf
Basic Properties
Compound ID
E3L063350
Internal ID
BDB063350
Molecular formula
C19H16N6O
Molecular weight
344.378000
Exact mass
344.138559
XLogP
3.4881
TPSA
73.1800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
PYCWDWYJFGKHGR-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnc(NCc3ccco3)n3cnnc23)c2ccccc21
Aliases
BDBM50616322 (preferred) N-(furan-2-ylmethyl)-8-(1-methylindol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616322 (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:BDBM50616322 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616322 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172456793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc(NCc3ccco3)n3cnnc23)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063350/BDB063350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063350/BDB063350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063350/BDB063350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063350/BDB063350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063350/BDB063350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616322 IC50 26 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1