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BDBM656327

E3L033027
Internal ID: BDB033027
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033027/BDB033027.sdf
Basic Properties
Compound ID
E3L033027
Internal ID
BDB033027
Molecular formula
C20H19F3N2O3
Molecular weight
392.377000
Exact mass
392.134777
XLogP
3.2503
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5500.00000000 nM
3 activity record(s) imported
InChIKey
ACGLRHRNOLCYOQ-UHFFFAOYSA-N
SMILES
Cc1ccc(O)c(C(=O)NC2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)c1
Aliases
BDBM656327 (preferred) 2-hydroxy-5-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}benzamide (source_name) BDBM656327 (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:BDBM656327 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656327 Open - 10.7270/Q2S46X7Q
PubChem CID56906382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(O)c(C(=O)NC2CC(=O)N(Cc3ccccc3C(F)(F)F)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033027/BDB033027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033027/BDB033027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033027/BDB033027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033027/BDB033027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033027/BDB033027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656327 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656327 IC50 5500 nM Low DOI: 10.7270/Q2S46X7Q 1