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BDBM50573346

E3L061082
Internal ID: BDB061082
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061082/BDB061082.sdf
Basic Properties
Compound ID
E3L061082
Internal ID
BDB061082
Molecular formula
C21H20FN7O2
Molecular weight
421.436000
Exact mass
421.166251
XLogP
0.7053
TPSA
96.1400
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
XYQAWUHJXRFHIR-UHFFFAOYSA-N
SMILES
Cn1ncc2c1CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13
Aliases
BDBM50573346 (preferred) BDBM50573346 (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:BDBM50573346 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573346 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2c1CNC(=O)C1N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C2C13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061082/BDB061082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061082/BDB061082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061082/BDB061082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061082/BDB061082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061082/BDB061082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573346 IC50 0.4 nM Very high DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1