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BDBM50259892

E3L050170
Internal ID: BDB050170
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050170/BDB050170.sdf
Basic Properties
Compound ID
E3L050170
Internal ID
BDB050170
Molecular formula
C14H19N3O2
Molecular weight
261.325000
Exact mass
261.147727
XLogP
1.5633
TPSA
71.5700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
LRVQENWFPVOJJS-UHFFFAOYSA-N
SMILES
N=C(N)N1CCCC(Cc2cccc3c2OCO3)C1
Aliases
BDBM50259892 (preferred) 3-(1,3-Benzodioxol-4-ylmethyl)piperidine-1-carboximidamide (source_name) BDBM50259892 (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:BDBM50259892 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259892 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137656935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)N1CCCC(Cc2cccc3c2OCO3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050170/BDB050170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050170/BDB050170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050170/BDB050170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050170/BDB050170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050170/BDB050170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259892 IC50 3900 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259892 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1