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BDBM50235659

E3L049241
Internal ID: BDB049241
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049241/BDB049241.sdf
Basic Properties
Compound ID
E3L049241
Internal ID
BDB049241
Molecular formula
C25H32FN5O
Molecular weight
437.563000
Exact mass
437.259089
XLogP
3.1016
TPSA
44.6100
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
JXXBOBLHYJZFEW-GGAORHGYSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2cn(CC(=O)N(C)C)c3ncccc23)[C@@H](N(C)C)C1
Aliases
BDBM50235659 (preferred) 2-[3-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide (source_name) BDBM50235659 (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:BDBM50235659 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235659 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137650497 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2cn(CC(=O)N(C)C)c3ncccc23)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049241/BDB049241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049241/BDB049241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049241/BDB049241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049241/BDB049241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049241/BDB049241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235659 Ki 5.3 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1