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BDBM50540009

E3L059911
Internal ID: BDB059911
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059911/BDB059911.sdf
Basic Properties
Compound ID
E3L059911
Internal ID
BDB059911
Molecular formula
C22H18F2N4O3S
Molecular weight
456.474000
Exact mass
456.106768
XLogP
3.6250
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
UHKGRWBBVKVQIM-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(F)cc3)c12
Aliases
BDBM50540009 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluorophenyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540009 (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:BDBM50540009 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540009 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID156017802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(F)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059911/BDB059911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059911/BDB059911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059911/BDB059911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059911/BDB059911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059911/BDB059911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540009 IC50 0.4 nM Very high DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1