< Back to small molecule database

BDBM50575289

E3L061197
Internal ID: BDB061197
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061197/BDB061197.sdf
Basic Properties
Compound ID
E3L061197
Internal ID
BDB061197
Molecular formula
C27H25FN6O3
Molecular weight
500.534000
Exact mass
500.197217
XLogP
3.2262
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
DQRVZIFGESNLBU-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c13)C2=O
Aliases
BDBM50575289 (preferred) 8-[6-[(dimethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (source_name) BDBM50575289 (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:BDBM50575289 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575289 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164614233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c13)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061197/BDB061197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061197/BDB061197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061197/BDB061197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061197/BDB061197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061197/BDB061197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575289 IC50 20 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records