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BDBM50575288

E3L061196
Internal ID: BDB061196
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061196/BDB061196.sdf
Basic Properties
Compound ID
E3L061196
Internal ID
BDB061196
Molecular formula
C21H20FN7O2
Molecular weight
421.436000
Exact mass
421.166251
XLogP
2.5056
TPSA
100.9600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
KJLBWMBWGHGLKQ-UHFFFAOYSA-N
SMILES
CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
Aliases
BDBM50575288 (preferred) 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[methyl-(1-methylpyrazol-3-yl)amino]-2H-pyrido[3,4-d]pyridazin-1-one (source_name) BDBM50575288 (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:BDBM50575288 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575288 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164626492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061196/BDB061196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061196/BDB061196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061196/BDB061196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061196/BDB061196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061196/BDB061196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575288 IC50 126 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575288 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1