< Back to small molecule database

BDBM276093

E3L012653
Internal ID: BDB012653
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012653/BDB012653.sdf
Basic Properties
Compound ID
E3L012653
Internal ID
BDB012653
Molecular formula
C17H12BrClN6
Molecular weight
415.682000
Exact mass
413.999534
XLogP
4.1944
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
FBNBVIIMXLLIEO-UHFFFAOYSA-N
SMILES
Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br
Aliases
BDBM276093 (preferred) 2-[5-bromo-1-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-(2H-triazol-4-yl)pyridine (source_name) BDBM276093 (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:BDBM276093 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276093 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012653/BDB012653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012653/BDB012653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012653/BDB012653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012653/BDB012653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012653/BDB012653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276093 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276093 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1