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BDBM50155505

E3L047010
Internal ID: BDB047010
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047010/BDB047010.sdf
Basic Properties
Compound ID
E3L047010
Internal ID
BDB047010
Molecular formula
C14H19N3O3
Molecular weight
277.324000
Exact mass
277.142641
XLogP
0.7378
TPSA
82.5300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 < 250.00000000 nM
1 activity record(s) imported
InChIKey
VXOXBJAXVLZQSJ-UHFFFAOYSA-N
SMILES
CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
Aliases
BDBM50155505 (preferred) 2-[[(1-Ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid (source_name) BDBM50155505 (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:BDBM50155505 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155505 Open - 10.1021/acsmedchemlett.5b00437 PMID: 26985284
PubChem CID118420829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047010/BDB047010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047010/BDB047010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047010/BDB047010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047010/BDB047010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047010/BDB047010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50155505 IC50 <250 nM Uncertain DOI: 10.1021/acsmedchemlett.5b00437
PMID: 26985284 		1