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BDBM50575259

E3L061167
Internal ID: BDB061167
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061167/BDB061167.sdf
Basic Properties
Compound ID
E3L061167
Internal ID
BDB061167
Molecular formula
C22H19FN6O2
Molecular weight
418.432000
Exact mass
418.155352
XLogP
3.0870
TPSA
84.6500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
TZXZRXSUIUHQMF-UHFFFAOYSA-N
SMILES
CN(C(=O)c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM50575259 (preferred) N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-methylbenzamide (source_name) BDBM50575259 (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:BDBM50575259 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575259 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164628264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061167/BDB061167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061167/BDB061167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061167/BDB061167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061167/BDB061167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061167/BDB061167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575259 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records