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BDBM50616326

E3L063354
Internal ID: BDB063354
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063354/BDB063354.sdf
Basic Properties
Compound ID
E3L063354
Internal ID
BDB063354
Molecular formula
C26H22N6O3S
Molecular weight
498.568000
Exact mass
498.147410
XLogP
4.8049
TPSA
107.3200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 17482.00000000 nM
1 activity record(s) imported
InChIKey
XGMXKEUXUFMDHG-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)n2cc(-c3cnc(NCc4ccco4)n4cnnc34)c3cc(C)ccc32)cc1
Aliases
BDBM50616326 (preferred) N-(furan-2-ylmethyl)-8-[5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616326 (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:BDBM50616326 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616326 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172469716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)n2cc(-c3cnc(NCc4ccco4)n4cnnc34)c3cc(C)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063354/BDB063354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063354/BDB063354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063354/BDB063354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063354/BDB063354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063354/BDB063354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616326 IC50 17482 nM Low DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1