< Back to small molecule database

US10676479, Example 1

E3L019031
Internal ID: BDB019031
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019031/BDB019031.sdf
Basic Properties
Compound ID
E3L019031
Internal ID
BDB019031
Molecular formula
C21H19FN6O
Molecular weight
390.422000
Exact mass
390.160437
XLogP
3.4892
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 7.20000000 nM
3 activity record(s) imported
InChIKey
KNVKGEUUCFUUIB-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c(C)n1
Aliases
BDBM450870 (preferred) US10676479, Example 1 (source_name) BDBM450870 (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:BDBM450870 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450870 Open - 10.7270/Q2TQ64M9
PubChem CID132257045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019031/BDB019031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019031/BDB019031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019031/BDB019031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019031/BDB019031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019031/BDB019031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450870 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450870 IC50 25 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450870 IC50 7.2 nM Very high DOI: 10.7270/Q2TQ64M9 1