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BDBM50540019

E3L059921
Internal ID: BDB059921
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059921/BDB059921.sdf
Basic Properties
Compound ID
E3L059921
Internal ID
BDB059921
Molecular formula
C21H23FN4O4S
Molecular weight
446.504000
Exact mass
446.142404
XLogP
2.7129
TPSA
94.8200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PZTCMTKBLRFUCQ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCOCC3)c12
Aliases
BDBM50540019 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-(oxan-4-yl)imidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540019 (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:BDBM50540019 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540019 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580031 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(C3CCOCC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059921/BDB059921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059921/BDB059921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059921/BDB059921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059921/BDB059921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059921/BDB059921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540019 IC50 12 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1