E3Docker 2.0

BDBM50110835

E3L045987

Internal ID: BDB045987

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB045987/BDB045987.sdf

Basic Properties

Compound ID

E3L045987

Internal ID

BDB045987

Molecular formula

C15H19N3O2

Molecular weight

273.336000

Exact mass

273.147727

XLogP

0.8355

TPSA

66.6400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

20 / 3

Activity summary

Kd < 30.00000000 nM
1 activity record(s) imported

InChIKey

BRGXBMWHIKYUSN-UHFFFAOYSA-N

SMILES

CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1

Aliases

BDBM50110835 (preferred) 2-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50110835 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P09874	PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50110835	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50110835	Open	-	10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem	CID122186790	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045987/BDB045987.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045987/BDB045987.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045987/BDB045987.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045987/BDB045987.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045987/BDB045987.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50110835	Kd	<30 nM	High	DOI: 10.1021/acs.jmedchem.5b00680 PMID: 26222319	1