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US10676479, Example 12

E3L019042
Internal ID: BDB019042
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019042/BDB019042.sdf
Basic Properties
Compound ID
E3L019042
Internal ID
BDB019042
Molecular formula
C22H17FN6O
Molecular weight
400.417000
Exact mass
400.144787
XLogP
3.6575
TPSA
88.1300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.40000000 nM
6 activity record(s) imported
InChIKey
ORRSIPZEJAGGKP-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12
Aliases
BDBM450980 (preferred) US10676479, Example 12 (source_name) BDBM450980 (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:BDBM450980 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450980 Open - 10.7270/Q2TQ64M9
PubChem CID139346217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019042/BDB019042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019042/BDB019042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019042/BDB019042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019042/BDB019042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019042/BDB019042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 49 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 9 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 15 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 14 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 5.4 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450980 IC50 6.8 nM Very high DOI: 10.7270/Q2TQ64M9 1