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US11207325, Example 204

E3L023022
Internal ID: BDB023022
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB023022/BDB023022.sdf
Basic Properties
Compound ID
E3L023022
Internal ID
BDB023022
Molecular formula
C21H19FN6O2
Molecular weight
406.421000
Exact mass
406.155352
XLogP
2.7276
TPSA
91.2800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
UPEGVYPQHFPRNW-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2c(F)ccc3c2CCO3)n2cnnc2c1-c1ccc[n+]([O-])c1C
Aliases
BDBM531281 (preferred) US11207325, Example 204 (source_name) BDBM531281 (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:BDBM531281 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM531281 Open - 10.7270/Q29W0JNH
PubChem CID163200919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2c(F)ccc3c2CCO3)n2cnnc2c1-c1ccc[n+]([O-])c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023022/BDB023022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023022/BDB023022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023022/BDB023022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023022/BDB023022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023022/BDB023022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531281 IC50 10 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531281 IC50 19 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531281 IC50 11 nM High DOI: 10.7270/Q29W0JNH 1