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US11207325, Example 148

E3L023019
Internal ID: BDB023019
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB023019/BDB023019.sdf
Basic Properties
Compound ID
E3L023019
Internal ID
BDB023019
Molecular formula
C21H19F4N7O
Molecular weight
461.423000
Exact mass
461.158721
XLogP
4.2736
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5.20000000 nM
3 activity record(s) imported
InChIKey
OJEVEQVEKLNTSJ-UHFFFAOYSA-N
SMILES
CC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1
Aliases
BDBM531225 (preferred) US11207325, Example 148 (source_name) BDBM531225 (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:BDBM531225 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM531225 Open - 10.7270/Q29W0JNH
PubChem CID121432904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023019/BDB023019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023019/BDB023019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023019/BDB023019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023019/BDB023019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023019/BDB023019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531225 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531225 IC50 25 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531225 IC50 5.2 nM Very high DOI: 10.7270/Q29W0JNH 1