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BDBM50235654

E3L049236
Internal ID: BDB049236
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049236/BDB049236.sdf
Basic Properties
Compound ID
E3L049236
Internal ID
BDB049236
Molecular formula
C16H22BrFN2
Molecular weight
341.268000
Exact mass
340.095039
XLogP
3.3602
TPSA
6.4800
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
SPISXQLWDSIXOK-WBMJQRKESA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CC1
Aliases
BDBM50235654 (preferred) (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine (source_name) BDBM50235654 (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:BDBM50235654 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235654 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137643872 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]1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049236/BDB049236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049236/BDB049236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049236/BDB049236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049236/BDB049236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049236/BDB049236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235654 Ki 71 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1