< Back to small molecule database

BDBM50540006

E3L059908
Internal ID: BDB059908
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB059908/BDB059908.sdf
Basic Properties
Compound ID
E3L059908
Internal ID
BDB059908
Molecular formula
C22H16F4N4O
Molecular weight
428.389000
Exact mass
428.126024
XLogP
5.1012
TPSA
51.4500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
NIVHDLIWRZVAIX-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccccc3)c3c(C(F)(F)F)ncn13)CCO2
Aliases
BDBM50540006 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenyl-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-5-amine (source_name) BDBM50540006 (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:BDBM50540006 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540006 Open - 10.1021/acs.jmedchem.0c00479 PMID: 32580550
PubChem CID155580182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccccc3)c3c(C(F)(F)F)ncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059908/BDB059908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059908/BDB059908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059908/BDB059908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059908/BDB059908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059908/BDB059908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50540006 IC50 29 nM High DOI: 10.1021/acs.jmedchem.0c00479
PMID: 32580550 		1