< Back to small molecule database

3-(1,3-Benzodioxol-4-ylmethyl)piperidine

E3L050180
Internal ID: BDB050180
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050180/BDB050180.sdf
Basic Properties
Compound ID
E3L050180
Internal ID
BDB050180
Molecular formula
C13H17NO2
Molecular weight
219.284000
Exact mass
219.125929
XLogP
1.9574
TPSA
30.4900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
IODPJMSGGWBSSR-UHFFFAOYSA-N
SMILES
c1cc(CC2CCCNC2)c2c(c1)OCO2
Aliases
BDBM50259906 (preferred) 3-(1,3-Benzodioxol-4-ylmethyl)piperidine (source_name) BDBM50259906 (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:BDBM50259906 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259906 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID84786790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CC2CCCNC2)c2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050180/BDB050180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050180/BDB050180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050180/BDB050180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050180/BDB050180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050180/BDB050180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259906 IC50 35000 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1