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BDBM319638

E3L014131
Internal ID: BDB014131
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB014131/BDB014131.sdf
Basic Properties
Compound ID
E3L014131
Internal ID
BDB014131
Molecular formula
C19H14ClF3N6
Molecular weight
418.810000
Exact mass
418.092057
XLogP
4.6451
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
CJVNIQLAVPEOHD-UHFFFAOYSA-N
SMILES
FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
Aliases
BDBM319638 (preferred) 2-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-4-yl}-4-[5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]pyridine (source_name) BDBM319638 (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:BDBM319638 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319638 Open - 10.7270/Q2FT8PBQ
PubChem CID121454371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014131/BDB014131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014131/BDB014131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014131/BDB014131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014131/BDB014131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014131/BDB014131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM319638 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1