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BDBM50241661

E3L049519
Internal ID: BDB049519
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049519/BDB049519.sdf
Basic Properties
Compound ID
E3L049519
Internal ID
BDB049519
Molecular formula
C19H22BrFN2O
Molecular weight
393.300000
Exact mass
392.089954
XLogP
3.8234
TPSA
26.7100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 91.00000000 nM
2 activity record(s) imported
InChIKey
VNDFCLYXXPAPCL-BEFAXECRSA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccc(O)cc1
Aliases
BDBM50241661 (preferred) 4-[(3S,4R)-1-[(2-bromo-6-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-yl]phenol (source_name) BDBM50241661 (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:BDBM50241661 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241661 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137657184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049519/BDB049519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049519/BDB049519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049519/BDB049519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049519/BDB049519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049519/BDB049519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241661 Kd 2600 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241661 Ki 91 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1