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BDBM50259908

E3L050182
Internal ID: BDB050182
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050182/BDB050182.sdf
Basic Properties
Compound ID
E3L050182
Internal ID
BDB050182
Molecular formula
C17H22FN3
Molecular weight
287.382000
Exact mass
287.179776
XLogP
3.5329
TPSA
43.8400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 7900.00000000 nM
1 activity record(s) imported
InChIKey
FXHDPFSGWZQTEH-UHFFFAOYSA-N
SMILES
CC(C)c1nc(N)n2c1CCC(Cc1ccccc1F)C2
Aliases
BDBM50259908 (preferred) 6-[(2-Fluorophenyl)methyl]-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine (source_name) BDBM50259908 (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:BDBM50259908 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259908 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137652034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nc(N)n2c1CCC(Cc1ccccc1F)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050182/BDB050182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050182/BDB050182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050182/BDB050182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050182/BDB050182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050182/BDB050182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259908 IC50 7900 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1