E3Docker 2.0

BDBM50177482

E3L047612

Internal ID: BDB047612

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB047612/BDB047612.sdf

Basic Properties

Compound ID

E3L047612

Internal ID

BDB047612

Molecular formula

C17H12N2O2

Molecular weight

276.295000

Exact mass

276.089878

XLogP

2.6934

TPSA

61.9600

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

21 / 5

Activity summary

IC50 unknown 36.00000000 nM
4 activity record(s) imported

InChIKey

UYZYLAFMPDNCIK-UHFFFAOYSA-N

SMILES

O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCC1

Aliases

BDBM50177482 (preferred) 1,2,3,11-Tetrahydro-5,11-diaza-benzo[a]trindene-4,6-dione (source_name) BDBM50177482 (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:BDBM50177482	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50177482	Open	-	10.1016/j.bmcl.2005.10.099; 10.1016/j.bmcl.2005.11.086; 10.1016/j.bmcl.2011.11.032; 10.1016/j.bmcl.2006.10.010 PMID: 16290935; 16359865; 22153339; 17074482
PubChem	CID9921681	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047612/BDB047612.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047612/BDB047612.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047612/BDB047612.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047612/BDB047612.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047612/BDB047612.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50177482	IC50	36 nM	High	DOI: 10.1016/j.bmcl.2006.10.010 PMID: 17074482	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50177482	IC50	36 nM	High	DOI: 10.1016/j.bmcl.2005.11.086 PMID: 16359865	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50177482	IC50	36 nM	High	DOI: 10.1016/j.bmcl.2005.10.099 PMID: 16290935	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50177482	IC50	36 nM	High	DOI: 10.1016/j.bmcl.2011.11.032 PMID: 22153339	1