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BDBM50195362

E3L048163

Internal ID: BDB048163

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB048163/BDB048163.sdf

Basic Properties

Compound ID

E3L048163

Internal ID

BDB048163

Molecular formula

C21H24ClFN4O3

Molecular weight

434.899000

Exact mass

434.152097

XLogP

3.1604

TPSA

87.9000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

IC50 unknown 47.00000000 nM
4 activity record(s) imported

InChIKey

PLRPRYDOPJNKDZ-UHFFFAOYSA-N

SMILES

COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(N)c(F)c(C)c2Cl)c1

Aliases

BDBM50195362 (preferred) Methyl 3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50195362 (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:BDBM50195362	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:BDBM50195362	medium ; target=WD repeat-containing protein 5
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195362	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195362	Open	-	10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem	CID132580838	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(N)c(F)c(C)c2Cl)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048163/BDB048163.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048163/BDB048163.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048163/BDB048163.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048163/BDB048163.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048163/BDB048163.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50195362	IC50	47 nM	High	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM50195362	IC50	4600 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50195362	IC50	4600 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM50195362	IC50	4600 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1