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3-Aminobenzamide

E3L001013

Internal ID: BDB001013

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001013/BDB001013.sdf

Basic Properties

Compound ID

E3L001013

Internal ID

BDB001013

Molecular formula

C7H8N2O

Molecular weight

136.154000

Exact mass

136.063663

XLogP

0.3677

TPSA

69.1100

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

10 / 1

Activity summary

Ki unknown 3100.00000000 nM
18 activity record(s) imported

InChIKey

GSCPDZHWVNUUFI-UHFFFAOYSA-N

SMILES

NC(=O)c1cccc(N)c1

Aliases

BDBM27506 (preferred) 3-Aminobenzamide (source_name) BDBM27506 (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:BDBM27506	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27506	Open	-	10.1021/jm000950v; 10.1016/j.bmcl.2004.03.017; 10.1021/jm030513r; 10.1016/j.ejmech.2019.01.024; 10.1124/mol.108.048751; 10.1021/jm0502891; 10.1016/j.bmc.2005.09.061; 10.1021/jm010116l; 10.1021/jm0499256; 10.1016/j.bmcl.2015.04.013; 10.1016/j.bmcl.2015.08.060; 10.1021/jm800902t; 10.1016/j.bmcl.2009.12.002; 10.1021/jm100012m; 10.1016/j.ejmech.2012.02.001; 10.1016/j.bmcl.2017.04.038; 10.1016/j.bmcl.2013.02.032; 10.7270/Q2JS9VNS PMID: 11063605; 15109627; 15481984; 30684797; 18809672; 16078828; 16288880; 11689065; 15293985; 25899312; 26342868; 19125579; 20015648; 20364863; 22365563; 28438542; 23481647; 32717529
PubChem	CID1645	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NC(=O)c1cccc(N)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001013/BDB001013.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001013/BDB001013.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001013/BDB001013.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001013/BDB001013.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001013/BDB001013.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	3300 nM	Low	DOI: 10.1016/j.bmcl.2009.12.002 PMID: 20015648	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	9005 nM	Low	DOI: 10.1021/jm800902t PMID: 19125579	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	17000 nM	Low	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	12882 nM	Low	DOI: 10.1124/mol.108.048751 PMID: 18809672	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	30000 nM	Low	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	11200 nM	Low	DOI: 10.1016/j.bmc.2005.09.061 PMID: 16288880	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	4780 nM	Low	DOI: 10.1016/j.bmcl.2017.04.038 PMID: 28438542	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	30000 nM	Low	DOI: 10.1016/j.bmcl.2015.08.060 PMID: 26342868	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	11000 nM	Low	DOI: 10.1016/j.ejmech.2012.02.001 PMID: 22365563	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	30000 nM	Low	DOI: 10.1016/j.bmcl.2013.02.032 PMID: 23481647	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	30000 nM	Low	DOI: 10.1016/j.bmcl.2015.04.013 PMID: 25899312	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	11200 nM	Low	DOI: 10.1021/jm0499256 PMID: 15293985	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	33000 nM	Low	DOI: 10.1021/jm010116l PMID: 11689065	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	IC50	30000 nM	Low	DOI: 10.1021/jm0502891 PMID: 16078828	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	Ki	3100 nM	Low	DOI: 10.1021/jm000950v PMID: 11063605	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	Ki	3100 nM	Low	DOI: 10.1016/j.bmcl.2004.03.017 PMID: 15109627	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	Ki	5000 nM	Low	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27506	Ki	3100 nM	Low	DOI: 10.1021/jm030513r PMID: 15481984	1