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BDBM50540022

E3L059924
Internal ID: BDB059924
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059924/BDB059924.sdf
Basic Properties
Compound ID
E3L059924
Internal ID
BDB059924
Molecular formula
C23H28FN5O3S
Molecular weight
473.574000
Exact mass
473.189689
XLogP
3.0182
TPSA
88.8300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
NJSAVNIWJTXRCI-UHFFFAOYSA-N
SMILES
CCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1
Aliases
BDBM50540022 (preferred) 8-(1-ethylpiperidin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540022 (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:BDBM50540022 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540022 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID156013581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059924/BDB059924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059924/BDB059924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059924/BDB059924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059924/BDB059924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059924/BDB059924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540022 IC50 23 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1