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BDBM50259894

E3L050172
Internal ID: BDB050172
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050172/BDB050172.sdf
Basic Properties
Compound ID
E3L050172
Internal ID
BDB050172
Molecular formula
C15H17N3O2
Molecular weight
271.320000
Exact mass
271.132077
XLogP
1.9991
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
GXMMFNNBTMLUSG-UHFFFAOYSA-N
SMILES
Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2
Aliases
BDBM50259894 (preferred) 6-(1,3-Benzodioxol-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine (source_name) BDBM50259894 (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:BDBM50259894 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259894 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137633377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050172/BDB050172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050172/BDB050172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050172/BDB050172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050172/BDB050172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050172/BDB050172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259894 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259894 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1