E3Docker 2.0

BDBM50428254

E3L055762

Internal ID: BDB055762

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB055762/BDB055762.sdf

Basic Properties

Compound ID

E3L055762

Internal ID

BDB055762

Molecular formula

C18H19ClN4O3

Molecular weight

374.828000

Exact mass

374.114568

XLogP

3.2523

TPSA

78.7200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

Kd unknown 4000.00000000 nM
8 activity record(s) imported

InChIKey

WOGZFCMBPXJNFI-UHFFFAOYSA-N

SMILES

CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1

Aliases

BDBM50428254 (preferred) 2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide (source_name) BDBM50428254 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50428254	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50428254	Open	-	10.1021/ml300467n; 10.1016/j.bmc.2017.11.045; 10.1016/j.ejmech.2021.113677; 10.1021/acs.jmedchem.1c00091; 10.7270/Q2B85D61; 10.7270/Q2B280XJ PMID: 24900672; 29254892; 34225179; 34105966; 34283608; 38166388
PubChem	CID2965974	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055762/BDB055762.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055762/BDB055762.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055762/BDB055762.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055762/BDB055762.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055762/BDB055762.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	4000 nM	Low	DOI: 10.7270/Q2B85D61 PMID: 34283608	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	6900 nM	Low	DOI: 10.1021/ml300467n PMID: 24900672	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	7000 nM	Low	DOI: 10.1021/ml300467n PMID: 24900672	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	11000 nM	Low	DOI: 10.7270/Q2B280XJ PMID: 38166388	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	7000 nM	Low	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	4000 nM	Low	DOI: 10.7270/Q2B280XJ PMID: 38166388	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	7000 nM	Low	DOI: 10.1021/acs.jmedchem.1c00091 PMID: 34105966	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428254	Kd	12000 nM	Low	DOI: 10.1016/j.ejmech.2021.113677 PMID: 34225179	1