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BDBM50155507

E3L047011
Internal ID: BDB047011
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB047011/BDB047011.sdf
Basic Properties
Compound ID
E3L047011
Internal ID
BDB047011
Molecular formula
C20H23N3O3
Molecular weight
353.422000
Exact mass
353.173942
XLogP
2.4791
TPSA
82.5300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 250.00000000 nM
1 activity record(s) imported
InChIKey
PBHPFRYXXULYJJ-PBHICJAKSA-N
SMILES
C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
Aliases
BDBM50155507 (preferred) 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (source_name) BDBM50155507 (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:BDBM50155507 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50155507 Open - 10.1021/acsmedchemlett.5b00437 PMID: 26985284
PubChem CID127033166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047011/BDB047011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047011/BDB047011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047011/BDB047011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047011/BDB047011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047011/BDB047011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50155507 IC50 <250 nM Uncertain DOI: 10.1021/acsmedchemlett.5b00437
PMID: 26985284 		1