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

E3L050168
Internal ID: BDB050168
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050168/BDB050168.sdf
Basic Properties
Compound ID
E3L050168
Internal ID
BDB050168
Molecular formula
C15H19N3O
Molecular weight
257.337000
Exact mass
257.152812
XLogP
2.5808
TPSA
66.2500
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
WTKJOCPPKQFOKK-UHFFFAOYSA-N
SMILES
N=C(N)N1CCCC(Cc2cccc3ccoc23)C1
Aliases
BDBM50259890 (preferred) 3-(1-Benzofuran-7-ylmethyl)piperidine-1-carboximidamide (source_name) BDBM50259890 (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:BDBM50259890 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259890 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137649814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)N1CCCC(Cc2cccc3ccoc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050168/BDB050168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050168/BDB050168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050168/BDB050168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050168/BDB050168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050168/BDB050168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259890 IC50 2800 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259890 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1