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BDBM50569321

E3L060845

Internal ID: BDB060845

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB060845/BDB060845.sdf

Basic Properties

Compound ID

E3L060845

Internal ID

BDB060845

Molecular formula

C31H47N5O4S

Molecular weight

585.815000

Exact mass

585.334876

XLogP

3.7606

TPSA

112.6600

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

IC50 unknown 21.00000000 nM
1 activity record(s) imported

InChIKey

CNJKDQGPBAWNRY-UIOOFZCWSA-N

SMILES

CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CNC(=O)CCN1CCOCC1)C1CCCCC1

Aliases

BDBM50569321 (preferred) (2S)-N-[(1R)-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (source_name) BDBM50569321 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q96GG9	DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO DCN1-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50569321	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50569321	Open	-	10.1016/j.ejmech.2021.113326 PMID: 33756127
PubChem	CID164610049	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CNC(=O)CCN1CCOCC1)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060845/BDB060845.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060845/BDB060845.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060845/BDB060845.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060845/BDB060845.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060845/BDB060845.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50569321	IC50	21 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1