E3Docker 2.0

BDBM50306183

E3L051607

Internal ID: BDB051607

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB051607/BDB051607.sdf

Basic Properties

Compound ID

E3L051607

Internal ID

BDB051607

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 20.00000000 nM
1 activity record(s) imported

InChIKey

QWHFPWNHELQSDQ-UHFFFAOYSA-N

SMILES

CNCc1ccc(-n2nc3c(C(N)=O)cccc3c2Cl)cc1

Aliases

BDBM50306183 (preferred) 3-chloro-2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50306183 (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:BDBM50306183	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306183	Open	-	10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem	CID46226378	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNCc1ccc(-n2nc3c(C(N)=O)cccc3c2Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051607/BDB051607.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051607/BDB051607.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051607/BDB051607.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051607/BDB051607.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051607/BDB051607.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50306183	IC50	20 nM	High	DOI: 10.1016/j.bmcl.2009.11.127 PMID: 20007017	1