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BDBM276054

E3L012614
Internal ID: BDB012614
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012614/BDB012614.sdf
Basic Properties
Compound ID
E3L012614
Internal ID
BDB012614
Molecular formula
C23H17N7
Molecular weight
391.438000
Exact mass
391.154544
XLogP
3.9978
TPSA
96.0700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SZQNWLSVYUSLQI-UHFFFAOYSA-N
SMILES
N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
Aliases
BDBM276054 (preferred) 5-[2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]-4-pyridinyl]-2H-triazole-4-carbonitrile (source_name) BDBM276054 (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:BDBM276054 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276054 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012614/BDB012614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012614/BDB012614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012614/BDB012614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012614/BDB012614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012614/BDB012614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276054 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276054 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1