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3-(3-Methoxybenzyl)piperidine

E3L050174
Internal ID: BDB050174
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050174/BDB050174.sdf
Basic Properties
Compound ID
E3L050174
Internal ID
BDB050174
Molecular formula
C13H19NO
Molecular weight
205.301000
Exact mass
205.146664
XLogP
2.2373
TPSA
21.2600
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 32000.00000000 nM
2 activity record(s) imported
InChIKey
GQKSLDMVANTJRX-UHFFFAOYSA-N
SMILES
COc1cccc(CC2CCCNC2)c1
Aliases
BDBM50259900 (preferred) 3-(3-Methoxybenzyl)piperidine (source_name) BDBM50259900 (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:BDBM50259900 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259900 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID17039514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC2CCCNC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050174/BDB050174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050174/BDB050174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050174/BDB050174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050174/BDB050174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050174/BDB050174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259900 IC50 95000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259900 Kd 32000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1