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BDBM50231849

E3L049073
Internal ID: BDB049073
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049073/BDB049073.sdf
Basic Properties
Compound ID
E3L049073
Internal ID
BDB049073
Molecular formula
C26H36FN3O
Molecular weight
425.592000
Exact mass
425.284241
XLogP
4.4541
TPSA
26.7900
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
CBBYSMQVHJHVOR-NOZRDPDXSA-N
SMILES
CCN(CC)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C
Aliases
BDBM50231849 (preferred) 4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-N,N-diethyl-2-methylbenzamide (source_name) BDBM50231849 (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:BDBM50231849 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231849 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137656316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)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/BDB049073/BDB049073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049073/BDB049073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049073/BDB049073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049073/BDB049073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049073/BDB049073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231849 IC50 250 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231849 IC50 100 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1