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BDBM50540005

E3L059907
Internal ID: BDB059907
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059907/BDB059907.sdf
Basic Properties
Compound ID
E3L059907
Internal ID
BDB059907
Molecular formula
C23H20FN5O2
Molecular weight
417.444000
Exact mass
417.160103
XLogP
3.4420
TPSA
80.5500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
IKHYZEXXCYSYSF-UHFFFAOYSA-N
SMILES
CNC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
Aliases
BDBM50540005 (preferred) 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide (source_name) BDBM50540005 (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:BDBM50540005 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540005 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059907/BDB059907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059907/BDB059907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059907/BDB059907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059907/BDB059907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059907/BDB059907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540005 IC50 23 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1