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BDBM50575268

E3L061176
Internal ID: BDB061176
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061176/BDB061176.sdf
Basic Properties
Compound ID
E3L061176
Internal ID
BDB061176
Molecular formula
C28H28FN7O3
Molecular weight
529.576000
Exact mass
529.223766
XLogP
3.4454
TPSA
97.1200
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
PNKWXDGDZUKQSS-UHFFFAOYSA-N
SMILES
O=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM50575268 (preferred) 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-5-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one (source_name) BDBM50575268 (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:BDBM50575268 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575268 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164626128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(OCCN3CCCC3)cc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061176/BDB061176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061176/BDB061176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061176/BDB061176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061176/BDB061176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061176/BDB061176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575268 IC50 63 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575268 IC50 60 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1