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BDBM276064

E3L012624
Internal ID: BDB012624
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012624/BDB012624.sdf
Basic Properties
Compound ID
E3L012624
Internal ID
BDB012624
Molecular formula
C18H12F4N6O
Molecular weight
404.327000
Exact mass
404.100872
XLogP
3.8162
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
NZTCCZUHIHSENS-UHFFFAOYSA-N
SMILES
Fc1c(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cccc1OC(F)(F)F
Aliases
BDBM276064 (preferred) 2-[1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]-4-(2H-triazol-4-yl)pyridine (source_name) BDBM276064 (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:BDBM276064 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276064 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1c(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cccc1OC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012624/BDB012624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012624/BDB012624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012624/BDB012624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012624/BDB012624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012624/BDB012624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276064 IC50 550 nM Moderate DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276064 IC50 300 nM Moderate DOI: 10.7270/Q2FT8PBQ 1