E3Docker 2.0

6(5H)-Phenanthridinone

E3L001007

Internal ID: BDB001007

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001007/BDB001007.sdf

Basic Properties

Compound ID

E3L001007

Internal ID

BDB001007

Molecular formula

C13H9NO

Molecular weight

195.221000

Exact mass

195.068414

XLogP

2.6813

TPSA

32.8600

HBA / HBD

1 / 1

Rotatable bonds

Heavy atoms / rings

15 / 3

Activity summary

IC50 unknown 85.00000000 nM
8 activity record(s) imported

InChIKey

RZFVLEJOHSLEFR-UHFFFAOYSA-N

SMILES

O=c1[nH]c2ccccc2c2ccccc12

Aliases

BDBM27500 (preferred) 6(5H)-Phenanthridinone (source_name) BDBM27500 (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:BDBM27500	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27500	Open	-	10.1124/mol.108.048751; 10.1016/j.bmcl.2014.04.061; 10.1021/jm010116l; 10.1016/s0960-894x(03)00465-7; 10.1021/jm100012m; 10.1016/s0960-894x(01)00281-5; 10.1021/jm030109s; 10.7270/Q2JS9VNS PMID: 18809672; 24815508; 11689065; 12852955; 20364863; 11425538; 12825952; 32717529
PubChem	CID1853	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=c1[nH]c2ccccc2c2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001007/BDB001007.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001007/BDB001007.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001007/BDB001007.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001007/BDB001007.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001007/BDB001007.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	350 nM	Moderate	DOI: 10.1016/s0960-894x(03)00465-7 PMID: 12852955	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	520 nM	Moderate	DOI: 10.1016/j.bmcl.2014.04.061 PMID: 24815508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	300 nM	Moderate	DOI: 10.1021/jm010116l PMID: 11689065	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	300 nM	Moderate	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	85 nM	High	DOI: 10.1124/mol.108.048751 PMID: 18809672	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	300 nM	Moderate	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	350 nM	Moderate	DOI: 10.1021/jm030109s PMID: 12825952	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27500	IC50	520 nM	Moderate	DOI: 10.1016/s0960-894x(01)00281-5 PMID: 11425538	1