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BDBM50259893

E3L050171
Internal ID: BDB050171
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050171/BDB050171.sdf
Basic Properties
Compound ID
E3L050171
Internal ID
BDB050171
Molecular formula
C16H17N3O
Molecular weight
267.332000
Exact mass
267.137162
XLogP
3.0166
TPSA
56.9800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
SUSOTJICMNGAGZ-UHFFFAOYSA-N
SMILES
Nc1ncc2n1CC(Cc1cccc3occc13)CC2
Aliases
BDBM50259893 (preferred) 6-(1-Benzofuran-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine (source_name) BDBM50259893 (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:BDBM50259893 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259893 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137651353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc2n1CC(Cc1cccc3occc13)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050171/BDB050171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050171/BDB050171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050171/BDB050171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050171/BDB050171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050171/BDB050171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259893 IC50 2700 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259893 IC50 12400 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1