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BDBM50534524

E3L059716
Internal ID: BDB059716
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059716/BDB059716.sdf
Basic Properties
Compound ID
E3L059716
Internal ID
BDB059716
Molecular formula
C13H13N3O3
Molecular weight
259.265000
Exact mass
259.095691
XLogP
0.8647
TPSA
86.2900
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
HKQNYTMYRZYJQJ-UHFFFAOYSA-N
SMILES
O=C(c1c(O)c2ccncc2[nH]c1=O)N1CCCC1
Aliases
BDBM50534524 (preferred) 4-hydroxy-3-(pyrrolidine-1-carbonyl)-1H-1,7-naphthyridin-2-one (source_name) BDBM50534524 (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:BDBM50534524 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534524 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID155543083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(O)c2ccncc2[nH]c1=O)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059716/BDB059716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059716/BDB059716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059716/BDB059716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059716/BDB059716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059716/BDB059716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534524 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1