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BDBM50235656

E3L049238
Internal ID: BDB049238
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049238/BDB049238.sdf
Basic Properties
Compound ID
E3L049238
Internal ID
BDB049238
Molecular formula
C19H22BrFN2
Molecular weight
377.301000
Exact mass
376.095039
XLogP
4.1178
TPSA
6.4800
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 78.00000000 nM
3 activity record(s) imported
InChIKey
CEZCTOGNCCZCIM-BEFAXECRSA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccccc1
Aliases
BDBM50235656 (preferred) rel-(3R,4S)-1-(2-Bromo-6-fluorobenzyl)-N,N-dimethyl-4-phenylpyrrolidin-3-amine (source_name) BDBM50235656 (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:BDBM50235656 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235656 Open - 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576 PMID: 28254486; 28926243
PubChem CID137646599 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]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049238/BDB049238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049238/BDB049238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049238/BDB049238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049238/BDB049238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049238/BDB049238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235656 Kd 4800 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235656 Ki 110 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235656 Ki 78 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1