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BDBM50575256

E3L061164
Internal ID: BDB061164
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061164/BDB061164.sdf
Basic Properties
Compound ID
E3L061164
Internal ID
BDB061164
Molecular formula
C20H17FN6O
Molecular weight
376.395000
Exact mass
376.144787
XLogP
3.5540
TPSA
76.3700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 990.00000000 nM
2 activity record(s) imported
InChIKey
JHPJKOPMYFTYCO-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(Nc3ccccc3)c3nncn13)CCO2
Aliases
BDBM50575256 (preferred) 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (source_name) BDBM50575256 (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:BDBM50575256 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575256 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID156340532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(Nc3ccccc3)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061164/BDB061164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061164/BDB061164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061164/BDB061164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061164/BDB061164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061164/BDB061164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575256 IC50 990 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575256 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1