E3Docker 2.0

benzo(a)pyrrolo(3,4-c)carbazole-1,3(2H,8H)-dione

E3L046450

Internal ID: BDB046450

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB046450/BDB046450.sdf

Basic Properties

Compound ID

E3L046450

Internal ID

BDB046450

Molecular formula

C18H10N2O2

Molecular weight

286.290000

Exact mass

286.074228

XLogP

3.3579

TPSA

61.9600

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

22 / 5

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

IUWAGZUDXHNNFN-UHFFFAOYSA-N

SMILES

O=C1NC(=O)c2c1c1ccccc1c1[nH]c3ccccc3c21

Aliases

BDBM50134580 (preferred) benzo(a)pyrrolo(3,4-c)carbazole-1,3(2H,8H)-dione (source_name) BDBM50134580 (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:BDBM50134580	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50134580	Open	-	10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem	CID11161961	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C1NC(=O)c2c1c1ccccc1c1[nH]c3ccccc3c21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046450/BDB046450.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046450/BDB046450.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046450/BDB046450.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046450/BDB046450.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046450/BDB046450.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50134580	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2005.10.099 PMID: 16290935	1