E3Docker 2.0

Nicotinamide

E3L001014

Internal ID: BDB001014

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001014/BDB001014.sdf

Basic Properties

Compound ID

E3L001014

Internal ID

BDB001014

Molecular formula

C6H6N2O

Molecular weight

122.127000

Exact mass

122.048013

XLogP

0.1805

TPSA

55.9800

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

9 / 1

Activity summary

IC50 unknown 50119.00000000 nM
7 activity record(s) imported

InChIKey

DFPAKSUCGFBDDF-UHFFFAOYSA-N

SMILES

NC(=O)c1cccnc1

Aliases

BDBM27507 (preferred) Nicotinamide (source_name) BDBM27507 (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:BDBM27507	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27507	Open	-	10.1124/mol.108.048751; 10.1016/j.bmcl.2015.04.013; 10.1016/j.bmcl.2015.08.060; 10.1021/jm100012m; 10.1021/jm030109s; 10.1016/j.bmcl.2013.02.032; 10.7270/Q2JS9VNS PMID: 18809672; 25899312; 26342868; 20364863; 12825952; 23481647; 32717529
PubChem	CID936	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NC(=O)c1cccnc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001014/BDB001014.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001014/BDB001014.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001014/BDB001014.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001014/BDB001014.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001014/BDB001014.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	50119 nM	Low	DOI: 10.1124/mol.108.048751 PMID: 18809672	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.1021/jm030109s PMID: 12825952	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.1016/j.bmcl.2015.08.060 PMID: 26342868	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.1016/j.bmcl.2013.02.032 PMID: 23481647	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27507	IC50	210000 nM	Low	DOI: 10.1016/j.bmcl.2015.04.013 PMID: 25899312	1