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8-(6-(difluoromethyl)-2-methylpyridin-3-yl)-N-((5-

E3L019086
Internal ID: BDB019086
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019086/BDB019086.sdf
Basic Properties
Compound ID
E3L019086
Internal ID
BDB019086
Molecular formula
C22H18F3N5O
Molecular weight
425.414000
Exact mass
425.146345
XLogP
4.7234
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 7.50000000 nM
3 activity record(s) imported
InChIKey
FSWCLCIVYVNCKT-UHFFFAOYSA-N
SMILES
Cc1nc(C(F)F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451027 (preferred) 8-(6-(difluoromethyl)-2-methylpyridin-3-yl)-N-((5- (source_name) BDBM451027 (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:BDBM451027 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451027 Open - 10.7270/Q2TQ64M9
PubChem CID139346194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(F)F)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019086/BDB019086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019086/BDB019086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019086/BDB019086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019086/BDB019086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019086/BDB019086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451027 IC50 54 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451027 IC50 12 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451027 IC50 7.5 nM Very high DOI: 10.7270/Q2TQ64M9 1