E3Docker 2.0

4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

E3L059715

Internal ID: BDB059715

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB059715/BDB059715.sdf

Basic Properties

Compound ID

E3L059715

Internal ID

BDB059715

Molecular formula

C9H5N3O2

Molecular weight

187.158000

Exact mass

187.038176

XLogP

0.5004

TPSA

89.7700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

14 / 2

Activity summary

IC50 unknown 25.00000000 nM
3 activity record(s) imported

InChIKey

NPAMRWDIMURYSE-UHFFFAOYSA-N

SMILES

N#Cc1c(O)c2ccncc2[nH]c1=O

Aliases

BDBM50534523 (preferred) 4-hydroxy-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (source_name) BDBM50534523 (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:BDBM50534523	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50534523	medium ; target=Lysine-specific demethylase 5C
Q8NHM5	KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2 Lysine-specific demethylase 2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50534523	medium ; target=Lysine-specific demethylase 2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50534523	Open	-	10.1016/j.bmcl.2016.07.070 PMID: 27499454
PubChem	CID138518187	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N#Cc1c(O)c2ccncc2[nH]c1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059715/BDB059715.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059715/BDB059715.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059715/BDB059715.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059715/BDB059715.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059715/BDB059715.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 2B Q8NHM5 E3 ligase component	BindingDB:BDBM50534523	IC50	>25000 nM	Low	DOI: 10.1016/j.bmcl.2016.07.070 PMID: 27499454	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50534523	IC50	25 nM	High	DOI: 10.1016/j.bmcl.2016.07.070 PMID: 27499454	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50534523	IC50	170 nM	Moderate	DOI: 10.1016/j.bmcl.2016.07.070 PMID: 27499454	1