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BDBM50594928

E3L062236
Internal ID: BDB062236
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062236/BDB062236.sdf
Basic Properties
Compound ID
E3L062236
Internal ID
BDB062236
Molecular formula
C20H21FN6O3S
Molecular weight
444.492000
Exact mass
444.137988
XLogP
1.7277
TPSA
101.7200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
DPEJVECSXSDQBF-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1
Aliases
BDBM50594928 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50594928 (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:BDBM50594928 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594928 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168268908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062236/BDB062236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062236/BDB062236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062236/BDB062236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062236/BDB062236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062236/BDB062236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594928 IC50 <20 nM High DOI: 10.7270/Q2DN4921
PMID: 35093670 		1