< Back to small molecule database

US10676479, Example 78

E3L019106
Internal ID: BDB019106
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019106/BDB019106.sdf
Basic Properties
Compound ID
E3L019106
Internal ID
BDB019106
Molecular formula
C22H17FN6O2
Molecular weight
416.416000
Exact mass
416.139702
XLogP
2.8414
TPSA
108.3600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5.10000000 nM
3 activity record(s) imported
InChIKey
ZSHHZNJRMAKUIK-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c12
Aliases
BDBM451048 (preferred) US10676479, Example 78 (source_name) BDBM451048 (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:BDBM451048 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451048 Open - 10.7270/Q2TQ64M9
PubChem CID139346166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3CO)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019106/BDB019106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019106/BDB019106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019106/BDB019106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019106/BDB019106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019106/BDB019106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451048 IC50 5.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451048 IC50 16 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451048 IC50 18 nM High DOI: 10.7270/Q2TQ64M9 1