< Back to small molecule database

BDBM50235650

E3L049232
Internal ID: BDB049232
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049232/BDB049232.sdf
Basic Properties
Compound ID
E3L049232
Internal ID
BDB049232
Molecular formula
C20H25FN2
Molecular weight
312.432000
Exact mass
312.200177
XLogP
3.6637
TPSA
6.4800
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
GSHYXFGZYQNKNE-QUCCMNQESA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccccc2)[C@@H](N(C)C)C1
Aliases
BDBM50235650 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-phenylpyrrolidin-3-amine (source_name) BDBM50235650 (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:BDBM50235650 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235650 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137650804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccccc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049232/BDB049232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049232/BDB049232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049232/BDB049232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049232/BDB049232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049232/BDB049232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235650 Ki 56 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1