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BDBM50525313

E3L059168

Internal ID: BDB059168

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/BDB059168/BDB059168.sdf

Basic Properties

Compound ID

E3L059168

Internal ID

BDB059168

Molecular formula

C18H12N4S3

Molecular weight

380.523000

Exact mass

380.022409

XLogP

4.6567

TPSA

62.4600

HBA / HBD

7 / 0

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

Ki unknown 2.10000000 nM
12 activity record(s) imported

InChIKey

MWSXYCQFZOWAIP-UHFFFAOYSA-N

SMILES

C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1

Aliases

BDBM50525313 (preferred) 4-(4-Methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (source_name) BDBM50525313 (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:BDBM50525313	medium ; target=DCN1-like protein 2
Q8IWE4	DCUN1D3;SCCRO3 DCN1-like protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50525313	medium ; target=DCN1-like protein 3
Q96GG9	DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO DCN1-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50525313	medium ; target=DCN1-like protein 1
Q9BTE7	DCUN1D5;SCCRO5 DCN1-like protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50525313	medium ; target=DCN1-like protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50525313	Open	-	10.1021/acs.jmedchem.9b00003; 10.1021/acs.jmedchem.1c01207 PMID: 31157974; 34939411
PubChem	CID155568872	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059168/BDB059168.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059168/BDB059168.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059168/BDB059168.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059168/BDB059168.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059168/BDB059168.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	IC50	16 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	IC50	27 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	IC50	18 nM	High	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	Ki	14 nM	High	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	Ki	14 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525313	Ki	21 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 2 Q6PH85 E3 ligase component	BindingDB:BDBM50525313	Ki	66190 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 2 Q6PH85 E3 ligase component	BindingDB:BDBM50525313	Ki	66 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 3 Q8IWE4 E3 ligase component	BindingDB:BDBM50525313	Ki	592 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 3 Q8IWE4 E3 ligase component	BindingDB:BDBM50525313	Ki	591720 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 5 Q9BTE7 E3 ligase component	BindingDB:BDBM50525313	Ki	2.1 nM	Very high	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 5 Q9BTE7 E3 ligase component	BindingDB:BDBM50525313	Ki	2140 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1