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BDBM50540004

E3L059906
Internal ID: BDB059906
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059906/BDB059906.sdf
Basic Properties
Compound ID
E3L059906
Internal ID
BDB059906
Molecular formula
C24H21FN4O3
Molecular weight
432.455000
Exact mass
432.159769
XLogP
4.2591
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
AIVGFFIRFPOCGI-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
Aliases
BDBM50540004 (preferred) Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate (source_name) BDBM50540004 (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:BDBM50540004 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540004 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059906/BDB059906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059906/BDB059906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059906/BDB059906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059906/BDB059906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059906/BDB059906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540004 IC50 18 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1