< Back to small molecule database

BDBM50235657

E3L049239
Internal ID: BDB049239
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049239/BDB049239.sdf
Basic Properties
Compound ID
E3L049239
Internal ID
BDB049239
Molecular formula
C18H21BrFN3
Molecular weight
378.289000
Exact mass
377.090288
XLogP
3.5128
TPSA
19.3700
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
BSGXXDKBJWKEBK-KDOFPFPSSA-N
SMILES
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccncc1
Aliases
BDBM50235657 (preferred) (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-pyridin-4-ylpyrrolidin-3-amine (source_name) BDBM50235657 (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:BDBM50235657 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235657 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137633327 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]1c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049239/BDB049239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049239/BDB049239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049239/BDB049239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049239/BDB049239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049239/BDB049239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235657 Ki 49 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1