E3Docker 2.0

Ac-2Nal-Ile-Lys-Leu-NH2

E3L050567

Internal ID: BDB050567

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB050567/BDB050567.sdf

Basic Properties

Compound ID

E3L050567

Internal ID

BDB050567

Molecular formula

C33H50N6O5

Molecular weight

610.800000

Exact mass

610.384269

XLogP

2.0479

TPSA

185.5100

HBA / HBD

6 / 6

Rotatable bonds

Heavy atoms / rings

44 / 2

Activity summary

Ki unknown 3600.00000000 nM
3 activity record(s) imported

InChIKey

UYRKYQUOQXOZNK-VRTFYRIBSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O

Aliases

BDBM50271354 (preferred) Ac-2Nal-Ile-Lys-Leu-NH2 (source_name) BDBM50271354 (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:BDBM50271354	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50271354	Open	-	10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem	CID142442802	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050567/BDB050567.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050567/BDB050567.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050567/BDB050567.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050567/BDB050567.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050567/BDB050567.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271354	IC50	>10000 nM	Low	DOI: 10.7270/Q2SQ94P1	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271354	IC50	16800 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271354	Ki	3600 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1