E3Docker 2.0

BDBM50497333

E3L057833

Internal ID: BDB057833

Activity data available Local docking-ready structure

Dock with Q8TAF3

Structure

/e3_file/ligand_db/generated/BDB057833/BDB057833.sdf

Basic Properties

Compound ID

E3L057833

Internal ID

BDB057833

Molecular formula

C27H24N4S

Molecular weight

436.584000

Exact mass

436.172168

XLogP

7.1558

TPSA

50.7000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

IC50 unknown 280.00000000 nM
1 activity record(s) imported

InChIKey

CJISLJYTJLNPMT-UHFFFAOYSA-N

SMILES

CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccsc2n1

Aliases

BDBM50497333 (preferred) 2-(2-Isopropylphenyl)-N-(4-(pyridin-3-yl)benzyl)thieno[2,3-d]pyrimidin-4-amine (source_name) BDBM50497333 (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:BDBM50497333	medium ; target=WD repeat-containing protein 48

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50497333	Open	-	10.1021/jm5010495 PMID: 25229643
PubChem	CID60167815	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccsc2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057833/BDB057833.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057833/BDB057833.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057833/BDB057833.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057833/BDB057833.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057833/BDB057833.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50497333	IC50	280 nM	Moderate	DOI: 10.1021/jm5010495 PMID: 25229643	1