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BDBM50231836

E3L049061
Internal ID: BDB049061
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049061/BDB049061.sdf
Basic Properties
Compound ID
E3L049061
Internal ID
BDB049061
Molecular formula
C26H36FN3
Molecular weight
409.593000
Exact mass
409.289326
XLogP
4.9000
TPSA
9.7200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
WGWFQALLKHTYFQ-RSXGOPAZSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231836 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidin-3-amine (source_name) BDBM50231836 (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:BDBM50231836 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231836 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137661084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049061/BDB049061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049061/BDB049061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049061/BDB049061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049061/BDB049061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049061/BDB049061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231836 IC50 40 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231836 IC50 140 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1