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US10676479, Example 71

E3L019099
Internal ID: BDB019099
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019099/BDB019099.sdf
Basic Properties
Compound ID
E3L019099
Internal ID
BDB019099
Molecular formula
C27H25FN6O
Molecular weight
468.536000
Exact mass
468.207388
XLogP
4.5499
TPSA
78.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 4.10000000 nM
3 activity record(s) imported
InChIKey
SRAFJKJXDXYIOD-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CN4CCCC4)cc3)c12
Aliases
BDBM451041 (preferred) US10676479, Example 71 (source_name) BDBM451041 (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:BDBM451041 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451041 Open - 10.7270/Q2TQ64M9
PubChem CID139346329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(CN4CCCC4)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019099/BDB019099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019099/BDB019099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019099/BDB019099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019099/BDB019099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019099/BDB019099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451041 IC50 4.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451041 IC50 18 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451041 IC50 7.9 nM Very high DOI: 10.7270/Q2TQ64M9 1