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BDBM319640

E3L014133
Internal ID: BDB014133
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB014133/BDB014133.sdf
Basic Properties
Compound ID
E3L014133
Internal ID
BDB014133
Molecular formula
C21H19F3N6O
Molecular weight
428.418000
Exact mass
428.157244
XLogP
4.3904
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
LAHJCVJYCGEQRW-UHFFFAOYSA-N
SMILES
CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
Aliases
BDBM319640 (preferred) 2-[1-[2-(2-ethoxyphenyl)ethyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (source_name) BDBM319640 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM319640 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319640 Open - 10.7270/Q2FT8PBQ
PubChem CID121290254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014133/BDB014133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014133/BDB014133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014133/BDB014133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014133/BDB014133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014133/BDB014133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM319640 IC50 300 nM Moderate DOI: 10.7270/Q2FT8PBQ 1