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BDBM50241652

E3L049511
Internal ID: BDB049511
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049511/BDB049511.sdf
Basic Properties
Compound ID
E3L049511
Internal ID
BDB049511
Molecular formula
C19H22N2O4S
Molecular weight
374.462000
Exact mass
374.130028
XLogP
2.0611
TPSA
66.9200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
JBTKWDQGRKUZCP-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1
Aliases
BDBM50241652 (preferred) [4-(2-Methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone (source_name) BDBM50241652 (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:BDBM50241652 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241652 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID31301024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049511/BDB049511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049511/BDB049511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049511/BDB049511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049511/BDB049511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049511/BDB049511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241652 Kd 13400 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241652 Ki 1500 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1