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BDBM50231840

E3L049065
Internal ID: BDB049065
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049065/BDB049065.sdf
Basic Properties
Compound ID
E3L049065
Internal ID
BDB049065
Molecular formula
C31H39FN4
Molecular weight
486.679000
Exact mass
486.315875
XLogP
5.2987
TPSA
12.9600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
HQBMSMBIYOZVFJ-VEEOACQBSA-N
SMILES
Cc1ccc(N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1
Aliases
BDBM50231840 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]pyrrolidin-3-amine (source_name) BDBM50231840 (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:BDBM50231840 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231840 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137631625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049065/BDB049065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049065/BDB049065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049065/BDB049065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049065/BDB049065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049065/BDB049065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231840 IC50 150 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231840 IC50 220 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1