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8-(2-(difluoromethyl)pyridin-3-yl)-N-((5-fluoro-

E3L019080
Internal ID: BDB019080
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019080/BDB019080.sdf
Basic Properties
Compound ID
E3L019080
Internal ID
BDB019080
Molecular formula
C21H16F3N5O
Molecular weight
411.387000
Exact mass
411.130695
XLogP
4.4150
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.20000000 nM
3 activity record(s) imported
InChIKey
LOXNXGMKASZRPN-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3cccnc3C(F)F)c3cncn13)CCO2
Aliases
BDBM451021 (preferred) 8-(2-(difluoromethyl)pyridin-3-yl)-N-((5-fluoro- (source_name) BDBM451021 (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:BDBM451021 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451021 Open - 10.7270/Q2TQ64M9
PubChem CID139346276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3cccnc3C(F)F)c3cncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019080/BDB019080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019080/BDB019080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019080/BDB019080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019080/BDB019080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019080/BDB019080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451021 IC50 5.2 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451021 IC50 6.4 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451021 IC50 9.4 nM Very high DOI: 10.7270/Q2TQ64M9 1