E3Docker 2.0

For-2Nal-Ile-Lys-Leu-NH2

E3L050568

Internal ID: BDB050568

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB050568/BDB050568.sdf

Basic Properties

Compound ID

E3L050568

Internal ID

BDB050568

Molecular formula

C32H48N6O5

Molecular weight

596.773000

Exact mass

596.368619

XLogP

1.6578

TPSA

185.5100

HBA / HBD

6 / 6

Rotatable bonds

Heavy atoms / rings

43 / 2

Activity summary

IC50 > 10000.00000000 nM
3 activity record(s) imported

InChIKey

PRUHOTLHZSHYAO-OZDPOCAXSA-N

SMILES

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

Aliases

BDBM50271355 (preferred) For-2Nal-Ile-Lys-Leu-NH2 (source_name) BDBM50271355 (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:BDBM50271355	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50271355	Open	-	10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem	CID145963410	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=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/BDB050568/BDB050568.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050568/BDB050568.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050568/BDB050568.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050568/BDB050568.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050568/BDB050568.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271355	IC50	>10000 nM	Low	DOI: 10.7270/Q2SQ94P1	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271355	IC50	128000 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271355	Ki	27500 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1