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BDBM50241645

E3L049505
Internal ID: BDB049505
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049505/BDB049505.sdf
Basic Properties
Compound ID
E3L049505
Internal ID
BDB049505
Molecular formula
C22H29FN2O2
Molecular weight
372.484000
Exact mass
372.221306
XLogP
3.6809
TPSA
24.9400
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
NHZYKXLISRSSLC-QUCCMNQESA-N
SMILES
COc1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1OC
Aliases
BDBM50241645 (preferred) (3R,4S)-4-(3,4-dimethoxyphenyl)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine (source_name) BDBM50241645 (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:BDBM50241645 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241645 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137650766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049505/BDB049505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049505/BDB049505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049505/BDB049505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049505/BDB049505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049505/BDB049505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241645 Kd 210 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241645 Ki 12 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1