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BDBM50534531

E3L059723
Internal ID: BDB059723
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059723/BDB059723.sdf
Basic Properties
Compound ID
E3L059723
Internal ID
BDB059723
Molecular formula
C12H11NO4
Molecular weight
233.223000
Exact mass
233.068808
XLogP
1.8227
TPSA
79.6500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
LGLPFJDOUVCBNP-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(O)nc2ccccc2c1O
Aliases
BDBM50534531 (preferred) Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate (source_name) BDBM50534531 (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:BDBM50534531 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534531 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID54684458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(O)nc2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059723/BDB059723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059723/BDB059723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059723/BDB059723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059723/BDB059723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059723/BDB059723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534531 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1