E3Docker 2.0

BDBM27128

E3L000962

Internal ID: BDB000962

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB000962/BDB000962.sdf

Basic Properties

Compound ID

E3L000962

Internal ID

BDB000962

Molecular formula

C15H21N5O3S

Molecular weight

351.432000

Exact mass

351.136511

XLogP

0.6476

TPSA

112.3900

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

24 / 3

Activity summary

Ki unknown 28.00000000 nM
1 activity record(s) imported

InChIKey

YKVNCVKRDCRGHE-UHFFFAOYSA-N

SMILES

CN(C)S(=O)(=O)N1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1

Aliases

BDBM27128 (preferred) 2-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27128 (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:BDBM27128	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27128	Open	-	10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem	CID25190741	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)S(=O)(=O)N1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000962/BDB000962.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000962/BDB000962.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000962/BDB000962.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000962/BDB000962.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000962/BDB000962.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27128	Ki	28 nM	High	DOI: 10.1016/j.bmc.2008.05.044 PMID: 18541433	1