< Back to small molecule database

BDBM50575301

E3L061209
Internal ID: BDB061209
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061209/BDB061209.sdf
Basic Properties
Compound ID
E3L061209
Internal ID
BDB061209
Molecular formula
C22H20FN7O3
Molecular weight
449.446000
Exact mass
449.161166
XLogP
1.7643
TPSA
126.8200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
VDLDITKFYXQFSD-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
Aliases
BDBM50575301 (preferred) 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-oxo-2H-pyrido[3,4-d]pyridazin-8-yl]-N,1-dimethylpyrazole-3-carboxamide (source_name) BDBM50575301 (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:BDBM50575301 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575301 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164619648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061209/BDB061209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061209/BDB061209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061209/BDB061209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061209/BDB061209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061209/BDB061209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575301 IC50 25 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records