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BDBM50575296

E3L061204
Internal ID: BDB061204
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061204/BDB061204.sdf
Basic Properties
Compound ID
E3L061204
Internal ID
BDB061204
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 16.00000000 nM
2 activity record(s) imported
InChIKey
KQYWQHANVZWYRJ-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
Aliases
BDBM50575296 (preferred) 8-(1,3-dimethylpyrazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (source_name) BDBM50575296 (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:BDBM50575296 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575296 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164618588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061204/BDB061204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061204/BDB061204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061204/BDB061204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061204/BDB061204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061204/BDB061204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575296 IC50 16 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575296 IC50 17 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1