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3-[(3-Methoxyphenyl)methyl]piperidine-1-carboximidamide

E3L050186
Internal ID: BDB050186
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050186/BDB050186.sdf
Basic Properties
Compound ID
E3L050186
Internal ID
BDB050186
Molecular formula
C14H21N3O
Molecular weight
247.342000
Exact mass
247.168462
XLogP
1.8432
TPSA
62.3400
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
YLJPLOYBNUPMHQ-UHFFFAOYSA-N
SMILES
COc1cccc(CC2CCCN(C(=N)N)C2)c1
Aliases
BDBM50259912 (preferred) 3-[(3-Methoxyphenyl)methyl]piperidine-1-carboximidamide (source_name) BDBM50259912 (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:BDBM50259912 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259912 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137644185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC2CCCN(C(=N)N)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050186/BDB050186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050186/BDB050186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050186/BDB050186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050186/BDB050186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050186/BDB050186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259912 IC50 43000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1