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BDBM50195432

E3L048177

Internal ID: BDB048177

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB048177/BDB048177.sdf

Basic Properties

Compound ID

E3L048177

Internal ID

BDB048177

Molecular formula

C26H26ClFN4O3

Molecular weight

496.970000

Exact mass

496.167747

XLogP

4.5930

TPSA

87.9000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 26.00000000 nM
4 activity record(s) imported

InChIKey

VKUIARDCYFJGLG-UHFFFAOYSA-N

SMILES

Cc1c(F)c(N)cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl

Aliases

BDBM50195432 (preferred) Phenyl 3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50195432 (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:BDBM50195432	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:BDBM50195432	medium ; target=WD repeat-containing protein 5
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195432	medium ; target=WD repeat-containing protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195432	Open	-	10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem	CID132580839	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(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048177/BDB048177.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048177/BDB048177.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048177/BDB048177.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048177/BDB048177.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048177/BDB048177.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM50195432	IC50	5400 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50195432	IC50	5400 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50195432	IC50	26 nM	High	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM50195432	IC50	5400 nM	Low	DOI: 10.1016/j.bmc.2016.09.073 PMID: 27720555	1