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BDBM50231857

E3L049080
Internal ID: BDB049080
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049080/BDB049080.sdf
Basic Properties
Compound ID
E3L049080
Internal ID
BDB049080
Molecular formula
C26H36FN3O2
Molecular weight
441.591000
Exact mass
441.279156
XLogP
3.6905
TPSA
36.0200
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
KQHCGLJNNIZVTR-NOZRDPDXSA-N
SMILES
COCCN(C)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C
Aliases
BDBM50231857 (preferred) 4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-N,2-dimethylbenzamide (source_name) BDBM50231857 (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:BDBM50231857 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231857 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137658285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049080/BDB049080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049080/BDB049080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049080/BDB049080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049080/BDB049080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049080/BDB049080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231857 IC50 130 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231857 IC50 140 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1