E3Docker 2.0

BDBM50497345

E3L057845

Internal ID: BDB057845

Activity data available Local docking-ready structure

Dock with Q8TAF3

Structure

/e3_file/ligand_db/generated/BDB057845/BDB057845.sdf

Basic Properties

Compound ID

E3L057845

Internal ID

BDB057845

Molecular formula

C28H20F3N3

Molecular weight

455.483000

Exact mass

455.160932

XLogP

7.5947

TPSA

37.8100

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 unknown 3700.00000000 nM
1 activity record(s) imported

InChIKey

SQHRNXZOQSGESZ-UHFFFAOYSA-N

SMILES

FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccccc3)cc2)c2ccccc2n1

Aliases

BDBM50497345 (preferred) N-([1,1'-Biphenyl]-4-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine (source_name) BDBM50497345 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q8TAF3	WDR48;KIAA1449;UAF1 WD repeat-containing protein 48	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50497345	medium ; target=WD repeat-containing protein 48

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497345	Open	-	10.1021/jm5010495 PMID: 25229643
PubChem	CID49852904	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccccc3)cc2)c2ccccc2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057845/BDB057845.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057845/BDB057845.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057845/BDB057845.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057845/BDB057845.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057845/BDB057845.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50497345	IC50	3700 nM	Low	DOI: 10.1021/jm5010495 PMID: 25229643	1