E3Docker 2.0

BDBM50306182

E3L051606

Internal ID: BDB051606

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB051606/BDB051606.sdf

Basic Properties

Compound ID

E3L051606

Internal ID

BDB051606

Molecular formula

C16H15ClN4O

Molecular weight

314.776000

Exact mass

314.093439

XLogP

2.4972

TPSA

72.9400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 unknown 180.00000000 nM
1 activity record(s) imported

InChIKey

CQIIYLOAGYYBEK-UHFFFAOYSA-N

SMILES

CNCc1ccc(-n2cc3c(Cl)ccc(C(N)=O)c3n2)cc1

Aliases

BDBM50306182 (preferred) 4-chloro-2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50306182 (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:BDBM50306182	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306182	Open	-	10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem	CID46226379	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNCc1ccc(-n2cc3c(Cl)ccc(C(N)=O)c3n2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051606/BDB051606.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051606/BDB051606.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051606/BDB051606.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051606/BDB051606.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051606/BDB051606.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50306182	IC50	180 nM	Moderate	DOI: 10.1016/j.bmcl.2009.11.127 PMID: 20007017	1