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US9580437, Example 206

E3L013207
Internal ID: BDB013207
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013207/BDB013207.sdf
Basic Properties
Compound ID
E3L013207
Internal ID
BDB013207
Molecular formula
C18H14FN7O
Molecular weight
363.356000
Exact mass
363.124386
XLogP
2.2674
TPSA
90.1200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 9.10000000 nM
12 activity record(s) imported
InChIKey
ZRKQYFJHCJLPNU-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3cncnc3)c3nncn13)CCO2
Aliases
BDBM291891 (preferred) US9580437, Example 206 (source_name) BDBM291891 (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:BDBM291891 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291891 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3cncnc3)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013207/BDB013207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013207/BDB013207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013207/BDB013207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013207/BDB013207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013207/BDB013207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 9.1 nM Very high DOI: 10.7270/Q24T6MD7 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 9.5 nM Very high DOI: 10.7270/Q24T6MD7 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 16 nM High DOI: 10.7270/Q24T6MD7 2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 9.5 nM Very high DOI: 10.7270/Q29W0JNH 2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 9.1 nM Very high DOI: 10.7270/Q29W0JNH 2 source records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291891 IC50 16 nM High DOI: 10.7270/Q29W0JNH 2 source records