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Ac-Met-Ile-Lys-Leu-Phe-Ser-Leu-Lys-Gln-Gln-Lys-Lys-NH2

E3L050569

Internal ID: BDB050569

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB050569/BDB050569.sdf

Basic Properties

Compound ID

E3L050569

Internal ID

BDB050569

Molecular formula

C71H125N19O16S

Molecular weight

1532.965000

Exact mass

1531.927240

XLogP

-3.5174

TPSA

602.7800

HBA / HBD

21 / 20

Rotatable bonds

Heavy atoms / rings

107 / 1

Activity summary

Ki unknown 5100.00000000 nM
2 activity record(s) imported

InChIKey

FMFDHTDDJUXJKK-WOEGGHEOSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Aliases

BDBM50271356 (preferred) Ac-Met-Ile-Lys-Leu-Phe-Ser-Leu-Lys-Gln-Gln-Lys-Lys-NH2 (source_name) BDBM50271356 (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:BDBM50271356	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50271356	Open	-	10.1021/acs.jmedchem.7b01455 PMID: 29438612
PubChem	CID145962888	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050569/BDB050569.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050569/BDB050569.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050569/BDB050569.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050569/BDB050569.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050569/BDB050569.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271356	IC50	16300 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271356	Ki	5100 nM	Low	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1