E3Docker 2.0

BDBM50428271

E3L055779

Internal ID: BDB055779

Activity data available Local docking-ready structure

Dock with P61964

Structure

/e3_file/ligand_db/generated/BDB055779/BDB055779.sdf

Basic Properties

Compound ID

E3L055779

Internal ID

BDB055779

Molecular formula

C19H20ClFN4O3

Molecular weight

406.845000

Exact mass

406.120796

XLogP

3.6998

TPSA

78.7200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

Kd unknown 270.00000000 nM
4 activity record(s) imported

InChIKey

QHWMIGPLLWYRIR-UHFFFAOYSA-N

SMILES

Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl

Aliases

BDBM50428271 (preferred) 2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide (source_name) BDBM50428271 (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:BDBM50428271	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50428271	Open	-	10.1016/j.ejmech.2016.04.032; 10.1016/j.ejmech.2016.08.036; 10.1021/acs.jmedchem.5b01630; 10.1021/ml300467n PMID: 27116709; 27598236; 26958703; 24900672
PubChem	CID70679466	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055779/BDB055779.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055779/BDB055779.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055779/BDB055779.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055779/BDB055779.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055779/BDB055779.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428271	IC50	338 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428271	IC50	339 nM	Moderate	DOI: 10.1016/j.ejmech.2016.04.032 PMID: 27116709	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428271	Kd	380 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01630 PMID: 26958703	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50428271	Kd	270 nM	Moderate	DOI: 10.1021/ml300467n PMID: 24900672	1