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BDBM50151399

E3L046856
Internal ID: BDB046856
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB046856/BDB046856.sdf
Basic Properties
Compound ID
E3L046856
Internal ID
BDB046856
Molecular formula
C15H14N2O5
Molecular weight
302.286000
Exact mass
302.090272
XLogP
1.7373
TPSA
108.7500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 180000.00000000 nM
1 activity record(s) imported
InChIKey
HHHINYOXTBYXCI-UHFFFAOYSA-N
SMILES
COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
Aliases
BDBM50151399 (preferred) 2-[5-(2-Methoxyethanoylamino)-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid (source_name) BDBM50151399 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151399 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151399 Open - 10.1021/acs.jmedchem.5b01527 PMID: 26699912
PubChem CID135567037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046856/BDB046856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046856/BDB046856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046856/BDB046856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046856/BDB046856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046856/BDB046856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50151399 IC50 180000 nM Low DOI: 10.1021/acs.jmedchem.5b01527
PMID: 26699912 		1