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US9580437, Example 170

E3L013171
Internal ID: BDB013171
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013171/BDB013171.sdf
Basic Properties
Compound ID
E3L013171
Internal ID
BDB013171
Molecular formula
C18H15F2N7O
Molecular weight
383.362000
Exact mass
383.130615
XLogP
2.3500
TPSA
82.1600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
HUPIEZUQZQHDAH-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(F)n1
Aliases
BDBM291855 (preferred) US9580437, Example 170 (source_name) BDBM291855 (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:BDBM291855 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291855 Open - 10.7270/Q24T6MD7
PubChem CID137528701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013171/BDB013171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013171/BDB013171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013171/BDB013171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013171/BDB013171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013171/BDB013171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291855 IC50 11 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291855 IC50 12 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291855 IC50 23 nM High DOI: 10.7270/Q24T6MD7 1