E3Docker 2.0

5-Chloro-2-methylquinazolin-4(3H)-one

E3L001128

Internal ID: BDB001128

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001128/BDB001128.sdf

Basic Properties

Compound ID

E3L001128

Internal ID

BDB001128

Molecular formula

C9H7ClN2O

Molecular weight

194.621000

Exact mass

194.024691

XLogP

1.8849

TPSA

45.7500

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

13 / 2

Activity summary

IC50 unknown 1180.00000000 nM
4 activity record(s) imported

InChIKey

GKDIFKSYPXLUJS-UHFFFAOYSA-N

SMILES

Cc1nc2cccc(Cl)c2c(=O)[nH]1

Aliases

BDBM27712 (preferred) 5-Chloro-2-methylquinazolin-4(3H)-one (source_name) BDBM27712 (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:BDBM27712	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27712	Open	-	10.1016/j.bmc.2005.09.061; 10.1021/jm0499256; 10.1021/jm100012m; 10.1016/j.ejmech.2012.02.001 PMID: 16288880; 15293985; 20364863; 22365563
PubChem	CID135875707	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nc2cccc(Cl)c2c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001128/BDB001128.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001128/BDB001128.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001128/BDB001128.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001128/BDB001128.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001128/BDB001128.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27712	IC50	1200 nM	Low	DOI: 10.1021/jm0499256 PMID: 15293985	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27712	IC50	1200 nM	Low	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27712	IC50	1180 nM	Low	DOI: 10.1016/j.ejmech.2012.02.001 PMID: 22365563	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27712	IC50	1200 nM	Low	DOI: 10.1016/j.bmc.2005.09.061 PMID: 16288880	1