E3Docker 2.0

ML323

E3L045307

Internal ID: BDB045307

Activity data available Local docking-ready structure

Dock with Q8TAF3

Structure

/e3_file/ligand_db/generated/BDB045307/BDB045307.sdf

Basic Properties

Compound ID

E3L045307

Internal ID

BDB045307

Molecular formula

C23H24N6

Molecular weight

384.487000

Exact mass

384.206245

XLogP

4.7682

TPSA

68.5200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 17.00000000 nM
8 activity record(s) imported

InChIKey

VUIRVWPJNKZOSS-UHFFFAOYSA-N

SMILES

Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1

Aliases

BDBM50069762 (preferred) ML323 (source_name) BDBM50069762 (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:BDBM50069762	medium ; target=WD repeat-containing protein 48; Ubiquitin carboxyl-terminal hydrolase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50069762	Open	-	10.1021/jm5010495; 10.7270/Q2TF00H8 PMID: 25229643
PubChem	CID60167849	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045307/BDB045307.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045307/BDB045307.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045307/BDB045307.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045307/BDB045307.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045307/BDB045307.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Ubiquitin carboxyl-terminal hydrolase 1 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	17 nM	High	DOI: 10.7270/Q2TF00H8	1
Ubiquitin carboxyl-terminal hydrolase 1 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	76 nM	High	DOI: 10.7270/Q2TF00H8	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	140 nM	Moderate	DOI: 10.1021/jm5010495 PMID: 25229643	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	120 nM	Moderate	DOI: 10.1021/jm5010495 PMID: 25229643	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	76 nM	High	DOI: 10.1021/jm5010495 PMID: 25229643	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	190 nM	Moderate	DOI: 10.1021/jm5010495 PMID: 25229643	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	IC50	100 nM	High	DOI: 10.1021/jm5010495 PMID: 25229643	1
WD repeat-containing protein 48 Q8TAF3 E3 ligase component	BindingDB:BDBM50069762	EC50	3000 nM	Low	DOI: 10.1021/jm5010495 PMID: 25229643	1