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1,3-Diethyl-4-hydroxy-1,7-naphthyridin-2-one

E3L059714
Internal ID: BDB059714
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059714/BDB059714.sdf
Basic Properties
Compound ID
E3L059714
Internal ID
BDB059714
Molecular formula
C12H14N2O2
Molecular weight
218.256000
Exact mass
218.105528
XLogP
1.6844
TPSA
55.1200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 3800.00000000 nM
1 activity record(s) imported
InChIKey
GUUKRRCOCPNRSR-UHFFFAOYSA-N
SMILES
CCc1c(O)c2ccncc2n(CC)c1=O
Aliases
BDBM50534522 (preferred) 1,3-Diethyl-4-hydroxy-1,7-naphthyridin-2-one (source_name) BDBM50534522 (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:BDBM50534522 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534522 Open - 10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem CID155513277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(O)c2ccncc2n(CC)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059714/BDB059714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059714/BDB059714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059714/BDB059714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059714/BDB059714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059714/BDB059714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50534522 IC50 3800 nM Low DOI: 10.1016/j.bmcl.2016.07.070
PMID: 27499454 		1