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BDBM50575302

E3L061210
Internal ID: BDB061210
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061210/BDB061210.sdf
Basic Properties
Compound ID
E3L061210
Internal ID
BDB061210
Molecular formula
C24H21FN6O3
Molecular weight
460.469000
Exact mass
460.165917
XLogP
2.7342
TPSA
121.8900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 7.90000000 nM
2 activity record(s) imported
InChIKey
MZFRLKHEVQGSLV-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)c(C)n1
Aliases
BDBM50575302 (preferred) 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-oxo-2H-pyrido[3,4-d]pyridazin-8-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM50575302 (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:BDBM50575302 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575302 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164613221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061210/BDB061210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061210/BDB061210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061210/BDB061210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061210/BDB061210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061210/BDB061210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575302 IC50 7.9 nM Very high DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575302 IC50 8 nM Very high DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1