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BDBM50158860

E3L047097
Internal ID: BDB047097
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047097/BDB047097.sdf
Basic Properties
Compound ID
E3L047097
Internal ID
BDB047097
Molecular formula
C15H21N3O3
Molecular weight
291.351000
Exact mass
291.158292
XLogP
1.1279
TPSA
82.5300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 < 250.00000000 nM
1 activity record(s) imported
InChIKey
SESICOAOPDFZFN-GFCCVEGCSA-N
SMILES
CCN1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
Aliases
BDBM50158860 (preferred) 2-[[[(3R)-1-ethyl-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (source_name) BDBM50158860 (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:BDBM50158860 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158860 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID118420859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047097/BDB047097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047097/BDB047097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047097/BDB047097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047097/BDB047097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047097/BDB047097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50158860 IC50 <250 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1