E3Docker 2.0

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BDBM50569336

E3L060860

Internal ID: BDB060860

Activity data available Local docking-ready structure

Dock with Q6PH85 Dock with Q8IWE4 Dock with Q96GG9 Dock with Q9BTE7

Structure

/e3_file/ligand_db/generated/BDB060860/BDB060860.sdf

Basic Properties

Compound ID

E3L060860

Internal ID

BDB060860

Molecular formula

C28H20N6S2

Molecular weight

504.644000

Exact mass

504.119087

XLogP

7.3902

TPSA

83.1400

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

36 / 6

Activity summary

Ki unknown 23.00000000 nM
8 activity record(s) imported

InChIKey

GXWRXZRJMKEHCS-UHFFFAOYSA-N

SMILES

c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1

Aliases

BDBM50569336 (preferred) 5-(2-phenylphenyl)-3-[[5-(2-phenylphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole (source_name) BDBM50569336 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q6PH85	DCUN1D2;C13orf17;DCUN1L2 DCN1-like protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50569336	medium ; target=DCN1-like protein 2
Q8IWE4	DCUN1D3;SCCRO3 DCN1-like protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50569336	medium ; target=DCN1-like protein 3
Q96GG9	DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO DCN1-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50569336	medium ; target=DCN1-like protein 1
Q9BTE7	DCUN1D5;SCCRO5 DCN1-like protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50569336	medium ; target=DCN1-like protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50569336	Open	-	10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem	CID164624541	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060860/BDB060860.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060860/BDB060860.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060860/BDB060860.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060860/BDB060860.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060860/BDB060860.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569336	IC50	56 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569336	IC50	26 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569336	Kd	35 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569336	Ki	23 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569336	Ki	43 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 2 Q6PH85 E3 ligase component	BindingDB:BDBM50569336	Ki	313 nM	Moderate	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 3 Q8IWE4 E3 ligase component	BindingDB:BDBM50569336	Ki	>1000 nM	Moderate	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 5 Q9BTE7 E3 ligase component	BindingDB:BDBM50569336	Ki	>1000 nM	Moderate	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1