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BDBM319686

E3L014179
Internal ID: BDB014179
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB014179/BDB014179.sdf
Basic Properties
Compound ID
E3L014179
Internal ID
BDB014179
Molecular formula
C23H21F3N6O
Molecular weight
454.456000
Exact mass
454.172894
XLogP
4.8777
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
QGDZSZYNVSORDZ-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
Aliases
BDBM319686 (preferred) 2-[1-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (source_name) BDBM319686 (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:BDBM319686 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319686 Open - 10.7270/Q2FT8PBQ
PubChem CID121454383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014179/BDB014179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014179/BDB014179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014179/BDB014179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014179/BDB014179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014179/BDB014179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM319686 IC50 300 nM Moderate DOI: 10.7270/Q2FT8PBQ 1