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US10676479, Example 27

E3L019057
Internal ID: BDB019057
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019057/BDB019057.sdf
Basic Properties
Compound ID
E3L019057
Internal ID
BDB019057
Molecular formula
C22H19FN4O3S
Molecular weight
438.484000
Exact mass
438.116190
XLogP
3.4859
TPSA
85.5900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 24.00000000 nM
3 activity record(s) imported
InChIKey
QWQHIRBPLPABLE-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c1
Aliases
BDBM450996 (preferred) US10676479, Example 27 (source_name) BDBM450996 (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:BDBM450996 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450996 Open - 10.7270/Q2TQ64M9
PubChem CID139346207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019057/BDB019057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019057/BDB019057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019057/BDB019057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019057/BDB019057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019057/BDB019057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450996 IC50 24 nM High DOI: 10.7270/Q2TQ64M9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450996 IC50 43 nM High DOI: 10.7270/Q2TQ64M9 1