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BDBM50235636

E3L049218
Internal ID: BDB049218
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049218/BDB049218.sdf
Basic Properties
Compound ID
E3L049218
Internal ID
BDB049218
Molecular formula
C18H26BrFN2O
Molecular weight
385.321000
Exact mass
384.121254
XLogP
3.3768
TPSA
15.7100
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
HPMRAVHHRVIMFH-KDOFPFPSSA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CCOCC1
Aliases
BDBM50235636 (preferred) (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(oxan-4-yl)pyrrolidin-3-amine (source_name) BDBM50235636 (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:BDBM50235636 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235636 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137658035 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]1C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049218/BDB049218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049218/BDB049218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049218/BDB049218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049218/BDB049218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049218/BDB049218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235636 Ki 59 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1