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BDBM50584167

E3L061577

Internal ID: BDB061577

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/BDB061577/BDB061577.sdf

Basic Properties

Compound ID

E3L061577

Internal ID

BDB061577

Molecular formula

C23H20ClN7O3S2

Molecular weight

542.046000

Exact mass

541.075757

XLogP

4.6615

TPSA

120.8600

HBA / HBD

11 / 0

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

Ki unknown 8.30000000 nM
6 activity record(s) imported

InChIKey

ZKZPHQPTGZBOHB-UHFFFAOYSA-N

SMILES

COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC

Aliases

BDBM50584167 (preferred) 2-((4-chlorobenzyl)thio)-4-((1-methyl-1H-tetrazol-5-yl)thio)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584167 (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:BDBM50584167	medium ; target=DCN1-like protein 2
Q8IWE4	DCUN1D3;SCCRO3 DCN1-like protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50584167	medium ; target=DCN1-like protein 3
Q96GG9	DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO DCN1-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50584167	medium ; target=DCN1-like protein 1
Q9BTE7	DCUN1D5;SCCRO5 DCN1-like protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50584167	medium ; target=DCN1-like protein 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50584167	Open	-	10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem	CID163196277	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061577/BDB061577.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061577/BDB061577.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061577/BDB061577.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061577/BDB061577.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061577/BDB061577.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50584167	IC50	9.6 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50584167	Kd	26 nM	High	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50584167	Ki	8.3 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 2 Q6PH85 E3 ligase component	BindingDB:BDBM50584167	Ki	18760 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 3 Q8IWE4 E3 ligase component	BindingDB:BDBM50584167	Ki	384760 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 5 Q9BTE7 E3 ligase component	BindingDB:BDBM50584167	Ki	28940 nM	Low	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1