E3Docker 2.0

BDBM50153151

E3L046917

Internal ID: BDB046917

Activity data available Local docking-ready structure

Dock with P41229

Structure

/e3_file/ligand_db/generated/BDB046917/BDB046917.sdf

Basic Properties

Compound ID

E3L046917

Internal ID

BDB046917

Molecular formula

C10H12N4O

Molecular weight

204.233000

Exact mass

204.101111

XLogP

0.3797

TPSA

61.8800

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

15 / 2

Activity summary

IC50 unknown 8400.00000000 nM
1 activity record(s) imported

InChIKey

JIRDZHUDZBCJHF-UHFFFAOYSA-N

SMILES

CN(C)Cc1nccc2c(=O)[nH]cnc12

Aliases

BDBM50153151 (preferred) 8-[(dimethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153151 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50153151	medium ; target=Lysine-specific demethylase 5C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50153151	Open	-	10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem	CID137175239	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)Cc1nccc2c(=O)[nH]cnc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046917/BDB046917.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046917/BDB046917.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046917/BDB046917.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046917/BDB046917.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046917/BDB046917.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50153151	IC50	8400 nM	Low	DOI: 10.1021/acs.jmedchem.5b01635 PMID: 26741168	1