< Back to small molecule database

BDBM50235638

E3L049220
Internal ID: BDB049220
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049220/BDB049220.sdf
Basic Properties
Compound ID
E3L049220
Internal ID
BDB049220
Molecular formula
C23H28FN3
Molecular weight
365.496000
Exact mass
365.226726
XLogP
4.1554
TPSA
11.4100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
OGKGBQXQHIIVRY-OFNKIYASSA-N
SMILES
Cc1ccc(F)c(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c1
Aliases
BDBM50235638 (preferred) (3R,4S)-1-[(2-fluoro-5-methylphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235638 (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:BDBM50235638 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235638 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137657094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c(CN2C[C@H](c3cn(C)c4ccccc34)[C@@H](N(C)C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049220/BDB049220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049220/BDB049220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049220/BDB049220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049220/BDB049220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049220/BDB049220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235638 Ki 160 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1