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BDBM50616315

E3L063343
Internal ID: BDB063343
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB063343/BDB063343.sdf
Basic Properties
Compound ID
E3L063343
Internal ID
BDB063343
Molecular formula
C25H18F2N6O
Molecular weight
456.456000
Exact mass
456.151016
XLogP
5.2776
TPSA
73.1800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
UNLQHKRQXVSCFP-UHFFFAOYSA-N
SMILES
Fc1ccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1F
Aliases
BDBM50616315 (preferred) 8-[1-[(3,4-difluorophenyl)methyl]indol-5-yl]-N-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50616315 (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:BDBM50616315 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616315 Open - 10.1021/acs.jmedchem.2c02028 PMID: 36580346
PubChem CID172456216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063343/BDB063343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063343/BDB063343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063343/BDB063343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063343/BDB063343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063343/BDB063343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50616315 IC50 21 nM High DOI: 10.1021/acs.jmedchem.2c02028
PMID: 36580346 		1