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BDBM50208372

E3L048525

Internal ID: BDB048525

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB048525/BDB048525.sdf

Basic Properties

Compound ID

E3L048525

Internal ID

BDB048525

Molecular formula

C25H27ClFN5O

Molecular weight

467.976000

Exact mass

467.188816

XLogP

4.6230

TPSA

87.6200

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 89.00000000 nM
5 activity record(s) imported

InChIKey

HVMNEZGNJGWWQS-UHFFFAOYSA-N

SMILES

Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl

Aliases

BDBM50208372 (preferred) 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (source_name) BDBM50208372 (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:BDBM50208372	medium ; target=WD repeat-containing protein 5
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50208372	medium ; target=WD repeat-containing protein 5
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50208372	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50208372	Open	-	10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem	CID134131003	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048525/BDB048525.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048525/BDB048525.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048525/BDB048525.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048525/BDB048525.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048525/BDB048525.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM50208372	IC50	1650 nM	Low	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM50208372	IC50	1650 nM	Low	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50208372	IC50	1650 nM	Low	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50208372	IC50	89 nM	High	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50208372	Kd	202 nM	Moderate	DOI: 10.1016/j.ejmech.2016.08.036 PMID: 27598236	1