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EED ligand 1

E3L061188
Internal ID: BDB061188
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061188/BDB061188.sdf
Basic Properties
Compound ID
E3L061188
Internal ID
BDB061188
Molecular formula
C19H19FN8O
Molecular weight
394.414000
Exact mass
394.166585
XLogP
2.3118
TPSA
85.4000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
JCTREINTRHPOKL-UHFFFAOYSA-N
SMILES
CN(c1cnn(C)c1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM50575280 (preferred) EED ligand 1 (source_name) BDBM50575280 (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:BDBM50575280 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575280 Open - 10.1021/acs.jmedchem.1c01161 PMID: 34807608
PubChem CID162640954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cnn(C)c1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061188/BDB061188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061188/BDB061188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061188/BDB061188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061188/BDB061188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061188/BDB061188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50575280 IC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.1c01161
PMID: 34807608 		2 source records