< Back to small molecule database

BDBM319663

E3L014156
Internal ID: BDB014156
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB014156/BDB014156.sdf
Basic Properties
Compound ID
E3L014156
Internal ID
BDB014156
Molecular formula
C19H12F6N6
Molecular weight
438.335000
Exact mass
438.102764
XLogP
4.4090
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HUYPSMCWEAVAHQ-UHFFFAOYSA-N
SMILES
Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
Aliases
BDBM319663 (preferred) 4-[5-(trifluoromethyl)-2H-triazol-4-yl]-2-[1-[2-(2,4,6-trifluorophenyl)ethyl]imidazol-4-yl]pyridine (source_name) BDBM319663 (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:BDBM319663 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319663 Open - 10.7270/Q2FT8PBQ
PubChem CID121454352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014156/BDB014156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014156/BDB014156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014156/BDB014156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014156/BDB014156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014156/BDB014156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM319663 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1