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BDBM50235647

E3L049229
Internal ID: BDB049229
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049229/BDB049229.sdf
Basic Properties
Compound ID
E3L049229
Internal ID
BDB049229
Molecular formula
C25H30FN5O
Molecular weight
435.547000
Exact mass
435.243439
XLogP
3.0125
TPSA
67.3900
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
BHCIUNLNTMWBGM-VWNXMTODSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50235647 (preferred) 2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide (source_name) BDBM50235647 (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:BDBM50235647 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235647 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID124220775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049229/BDB049229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049229/BDB049229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049229/BDB049229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049229/BDB049229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049229/BDB049229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235647 Ki 2.6 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1