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BDBM50259899

E3L050173
Internal ID: BDB050173
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050173/BDB050173.sdf
Basic Properties
Compound ID
E3L050173
Internal ID
BDB050173
Molecular formula
C18H24FN3O
Molecular weight
317.408000
Exact mass
317.190341
XLogP
3.5415
TPSA
53.0700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
XJHGXEWMRNPZQE-UHFFFAOYSA-N
SMILES
COc1ccc(F)c(CC2CCc3c(C(C)C)nc(N)n3C2)c1
Aliases
BDBM50259899 (preferred) 6-[(2-Fluoro-5-methoxyphenyl)methyl]-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine (source_name) BDBM50259899 (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:BDBM50259899 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259899 Open - 10.1021/acs.jmedchem.6b01473 PMID: 27992714
PubChem CID137643933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)c(CC2CCc3c(C(C)C)nc(N)n3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050173/BDB050173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050173/BDB050173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050173/BDB050173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050173/BDB050173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050173/BDB050173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259899 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259899 IC50 2900 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1