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BDBM50575255

E3L061163
Internal ID: BDB061163
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061163/BDB061163.sdf
Basic Properties
Compound ID
E3L061163
Internal ID
BDB061163
Molecular formula
C20H16FN5O2
Molecular weight
377.379000
Exact mass
377.128803
XLogP
3.6027
TPSA
73.5700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
DUYUABISMIVAQO-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2
Aliases
BDBM50575255 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenoxy-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50575255 (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:BDBM50575255 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575255 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164610998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061163/BDB061163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061163/BDB061163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061163/BDB061163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061163/BDB061163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061163/BDB061163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575255 IC50 320 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575255 IC50 316 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1