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BDBM656405

E3L033063
Internal ID: BDB033063
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033063/BDB033063.sdf
Basic Properties
Compound ID
E3L033063
Internal ID
BDB033063
Molecular formula
C16H14F3N3O2S
Molecular weight
369.368000
Exact mass
369.075882
XLogP
2.6928
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NJUQAPUNIDEWMR-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cscn1
Aliases
BDBM656405 (preferred) N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,3-thiazole-4-carboxamide (source_name) BDBM656405 (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:BDBM656405 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656405 Open - 10.7270/Q2S46X7Q
PubChem CID45209308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cscn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033063/BDB033063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033063/BDB033063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033063/BDB033063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033063/BDB033063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033063/BDB033063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656405 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1