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BDBM50235645

E3L049227
Internal ID: BDB049227
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049227/BDB049227.sdf
Basic Properties
Compound ID
E3L049227
Internal ID
BDB049227
Molecular formula
C23H26FN3O
Molecular weight
379.479000
Exact mass
379.205991
XLogP
3.7805
TPSA
20.6400
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 610.00000000 nM
1 activity record(s) imported
InChIKey
NBBWCPGLAAKDBU-QMMLZNLJSA-N
SMILES
CN(C)[C@H]1CN([C@H]2COc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
Aliases
BDBM50235645 (preferred) (3R,4S)-1-[(3R)-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235645 (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:BDBM50235645 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235645 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137659068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN([C@H]2COc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049227/BDB049227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049227/BDB049227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049227/BDB049227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049227/BDB049227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049227/BDB049227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235645 Ki 610 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1