E3Docker 2.0

5-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

E3L047613

Internal ID: BDB047613

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB047613/BDB047613.sdf

Basic Properties

Compound ID

E3L047613

Internal ID

BDB047613

Molecular formula

C15H10N2O2

Molecular weight

250.257000

Exact mass

250.074228

XLogP

2.5131

TPSA

61.9600

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

19 / 4

Activity summary

IC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

IMEDEXINTFAKNV-UHFFFAOYSA-N

SMILES

Cc1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O

Aliases

BDBM50177483 (preferred) 5-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione (source_name) BDBM50177483 (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:BDBM50177483	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50177483	Open	-	10.1016/j.bmcl.2005.10.099 PMID: 16290935
PubChem	CID44407565	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047613/BDB047613.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047613/BDB047613.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047613/BDB047613.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047613/BDB047613.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047613/BDB047613.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50177483	IC50	5000 nM	Low	DOI: 10.1016/j.bmcl.2005.10.099 PMID: 16290935	1