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BDBM50616314

E3L063342
Internal ID: BDB063342
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063342/BDB063342.sdf
Basic Properties
Compound ID
E3L063342
Internal ID
BDB063342
Molecular formula
C26H19F3N6O
Molecular weight
488.473000
Exact mass
488.157244
XLogP
6.0182
TPSA
73.1800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
UKQCXEZKUYYLNE-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)c1
Aliases
BDBM50616314 (preferred) N-(furan-2-ylmethyl)-8-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616314 (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:BDBM50616314 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616314 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172465154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063342/BDB063342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063342/BDB063342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063342/BDB063342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063342/BDB063342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063342/BDB063342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616314 IC50 42 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1