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BDBM50575298

E3L061206
Internal ID: BDB061206
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061206/BDB061206.sdf
Basic Properties
Compound ID
E3L061206
Internal ID
BDB061206
Molecular formula
C21H19FN6O2
Molecular weight
406.421000
Exact mass
406.155352
XLogP
2.7131
TPSA
97.7200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
WPMGEVLWMIBBAQ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
Aliases
BDBM50575298 (preferred) 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (source_name) BDBM50575298 (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:BDBM50575298 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575298 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164613773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-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/BDB061206/BDB061206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061206/BDB061206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061206/BDB061206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061206/BDB061206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061206/BDB061206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575298 IC50 4 nM Very high DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records