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3-(1-Benzofuran-7-ylmethyl)piperidine-1-carboxamide

E3L050183
Internal ID: BDB050183
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050183/BDB050183.sdf
Basic Properties
Compound ID
E3L050183
Internal ID
BDB050183
Molecular formula
C15H18N2O2
Molecular weight
258.321000
Exact mass
258.136828
XLogP
2.7660
TPSA
59.4700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 174000.00000000 nM
1 activity record(s) imported
InChIKey
YXZPKCSYAVOCLS-UHFFFAOYSA-N
SMILES
NC(=O)N1CCCC(Cc2cccc3ccoc23)C1
Aliases
BDBM50259909 (preferred) 3-(1-Benzofuran-7-ylmethyl)piperidine-1-carboxamide (source_name) BDBM50259909 (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:BDBM50259909 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259909 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137642432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)N1CCCC(Cc2cccc3ccoc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050183/BDB050183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050183/BDB050183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050183/BDB050183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050183/BDB050183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050183/BDB050183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259909 IC50 174000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1