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BDBM276062

E3L012622
Internal ID: BDB012622
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012622/BDB012622.sdf
Basic Properties
Compound ID
E3L012622
Internal ID
BDB012622
Molecular formula
C18H15FN6O
Molecular weight
350.357000
Exact mass
350.129137
XLogP
3.0819
TPSA
81.5100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
UKBPAYUZJJLRLF-UHFFFAOYSA-N
SMILES
COc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F
Aliases
BDBM276062 (preferred) 2-[5-(4-fluoro-3-methoxyphenyl)-1-methylimidazol-4-yl]-4-(2H-triazol-4-yl)pyridine (source_name) BDBM276062 (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:BDBM276062 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM276062 Open - 10.7270/Q24Q7X0X; 10.7270/Q2FT8PBQ
PubChem CID118956752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012622/BDB012622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012622/BDB012622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012622/BDB012622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012622/BDB012622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012622/BDB012622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276062 IC50 <100 nM High DOI: 10.7270/Q24Q7X0X 1
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM276062 IC50 <100 nM High DOI: 10.7270/Q2FT8PBQ 1