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BDBM50241659

E3L049517
Internal ID: BDB049517
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049517/BDB049517.sdf
Basic Properties
Compound ID
E3L049517
Internal ID
BDB049517
Molecular formula
C21H26BrFN2O2
Molecular weight
437.353000
Exact mass
436.116168
XLogP
4.1350
TPSA
24.9400
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
JAVVZZBHSDSGDU-BEFAXECRSA-N
SMILES
COc1ccc([C@H]2CN(Cc3c(F)cccc3Br)C[C@@H]2N(C)C)cc1OC
Aliases
BDBM50241659 (preferred) (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-N,N-dimethylpyrrolidin-3-amine (source_name) BDBM50241659 (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:BDBM50241659 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241659 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137651727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H]2CN(Cc3c(F)cccc3Br)C[C@@H]2N(C)C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049517/BDB049517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049517/BDB049517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049517/BDB049517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049517/BDB049517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049517/BDB049517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241659 Kd 300 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241659 Ki 18 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1