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BDBM50231846

E3L049070
Internal ID: BDB049070
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049070/BDB049070.sdf
Basic Properties
Compound ID
E3L049070
Internal ID
BDB049070
Molecular formula
C24H32FN3O
Molecular weight
397.538000
Exact mass
397.252941
XLogP
3.6739
TPSA
26.7900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
YJMSDQWGAHXQSN-GGAORHGYSA-N
SMILES
Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C
Aliases
BDBM50231846 (preferred) 4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N,N,2-trimethylbenzamide (source_name) BDBM50231846 (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:BDBM50231846 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231846 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137647698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049070/BDB049070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049070/BDB049070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049070/BDB049070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049070/BDB049070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049070/BDB049070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231846 IC50 180 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231846 IC50 110 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1