E3Docker 2.0

BDBM50018742

E3L044003

Internal ID: BDB044003

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB044003/BDB044003.sdf

Basic Properties

Compound ID

E3L044003

Internal ID

BDB044003

Molecular formula

C20H24N4O2

Molecular weight

352.438000

Exact mass

352.189926

XLogP

2.1860

TPSA

61.3400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

26 / 4

Activity summary

IC50 unknown 830.00000000 nM
1 activity record(s) imported

InChIKey

RVSBRHXVUBEDKU-UHFFFAOYSA-N

SMILES

CC(C)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1

Aliases

BDBM50018742 (preferred) 1-methyl-2-(4-propan-2-ylpiperazine-1-carbonyl)-4H-pyrrolo[3,2-c]isoquinolin-5-one (source_name) BDBM50018742 (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:BDBM50018742	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50018742	Open	-	10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem	CID90644177	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044003/BDB044003.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044003/BDB044003.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044003/BDB044003.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044003/BDB044003.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044003/BDB044003.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50018742	IC50	830 nM	Moderate	DOI: 10.1016/j.bmcl.2014.04.061 PMID: 24815508	1