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US11485738, Example 211

E3L028601
Internal ID: BDB028601
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB028601/BDB028601.sdf
Basic Properties
Compound ID
E3L028601
Internal ID
BDB028601
Molecular formula
C22H21FN8O
Molecular weight
432.463000
Exact mass
432.182236
XLogP
2.4070
TPSA
105.0900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JQESEJAYPJNATJ-UHFFFAOYSA-N
SMILES
CNCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1
Aliases
BDBM580326 (preferred) US11485738, Example 211 (source_name) BDBM580326 (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:BDBM580326 medium
; target=Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM580326 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580326 Open - 10.7270/Q2HQ43R4
PubChem CID155676912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028601/BDB028601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028601/BDB028601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028601/BDB028601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028601/BDB028601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028601/BDB028601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM580326 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM580326 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1