E3Docker 2.0

2-(2-Methoxyethyl)-3-oxoisoindoline-4-carboxamide

E3L046014

Internal ID: BDB046014

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB046014/BDB046014.sdf

Basic Properties

Compound ID

E3L046014

Internal ID

BDB046014

Molecular formula

C12H14N2O3

Molecular weight

234.255000

Exact mass

234.100442

XLogP

0.3877

TPSA

72.6300

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

17 / 2

Activity summary

Kd unknown 220.00000000 nM
1 activity record(s) imported

InChIKey

ZWBARJOHZLFHQL-UHFFFAOYSA-N

SMILES

COCCN1Cc2cccc(C(N)=O)c2C1=O

Aliases

BDBM50113462 (preferred) 2-(2-Methoxyethyl)-3-oxoisoindoline-4-carboxamide (source_name) BDBM50113462 (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:BDBM50113462	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50113462	Open	-	10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem	CID50943017	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCN1Cc2cccc(C(N)=O)c2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046014/BDB046014.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046014/BDB046014.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046014/BDB046014.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046014/BDB046014.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046014/BDB046014.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50113462	Kd	220 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b00680 PMID: 26222319	1