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BDBM50235642

E3L049224
Internal ID: BDB049224
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049224/BDB049224.sdf
Basic Properties
Compound ID
E3L049224
Internal ID
BDB049224
Molecular formula
C25H30BrFN4O
Molecular weight
501.444000
Exact mass
500.158702
XLogP
4.3113
TPSA
31.7200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
RZGMYQVZZUSPIU-XXBNENTESA-N
SMILES
CN(C)C(=O)c1cccc2c([C@H]3CN(Cc4c(F)cccc4Br)C[C@@H]3N(C)C)cn(C)c12
Aliases
BDBM50235642 (preferred) 3-[(3S,4R)-1-[(2-bromo-6-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidin-3-yl]-N,N,1-trimethylindole-7-carboxamide (source_name) BDBM50235642 (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:BDBM50235642 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235642 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137633485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cccc2c([C@H]3CN(Cc4c(F)cccc4Br)C[C@@H]3N(C)C)cn(C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049224/BDB049224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049224/BDB049224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049224/BDB049224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049224/BDB049224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049224/BDB049224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235642 Ki 23 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1