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BDBM50575292

E3L061200
Internal ID: BDB061200
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061200/BDB061200.sdf
Basic Properties
Compound ID
E3L061200
Internal ID
BDB061200
Molecular formula
C23H20FN5O3
Molecular weight
433.443000
Exact mass
433.155018
XLogP
2.8669
TPSA
113.0200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
KPJAYAKPXIMEII-UHFFFAOYSA-N
SMILES
Cc1nc(CO)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
Aliases
BDBM50575292 (preferred) 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2H-pyrido[3,4-d]pyridazin-1-one (source_name) BDBM50575292 (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:BDBM50575292 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575292 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID164620332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CO)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/BDB061200/BDB061200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061200/BDB061200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061200/BDB061200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061200/BDB061200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061200/BDB061200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575292 IC50 14 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575292 IC50 13 nM High DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		1