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BDBM50575291

E3L061199
Internal ID: BDB061199
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061199/BDB061199.sdf
Basic Properties
Compound ID
E3L061199
Internal ID
BDB061199
Molecular formula
C25H23FN6O3
Molecular weight
474.496000
Exact mass
474.181567
XLogP
3.0764
TPSA
113.1000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
FCZATJZXMNMNFY-UHFFFAOYSA-N
SMILES
Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
Aliases
BDBM50575291 (preferred) 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-oxo-2H-pyrido[3,4-d]pyridazin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide (source_name) BDBM50575291 (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:BDBM50575291 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575291 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164612740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061199/BDB061199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061199/BDB061199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061199/BDB061199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061199/BDB061199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061199/BDB061199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575291 IC50 15 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575291 IC50 16 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1