E3Docker 2.0

Ac-Asp-Ile-Asn-Asn-Asn-NH2

E3L045029

Internal ID: BDB045029

Activity data available Local docking-ready structure

Dock with Q99619

Structure

/e3_file/ligand_db/generated/BDB045029/BDB045029.sdf

Basic Properties

Compound ID

E3L045029

Internal ID

BDB045029

Molecular formula

C24H39N9O11

Molecular weight

629.628000

Exact mass

629.276903

XLogP

-5.9374

TPSA

355.1600

HBA / HBD

10 / 10

Rotatable bonds

Heavy atoms / rings

44 / 0

Activity summary

Kd unknown 318.00000000 nM
1 activity record(s) imported

InChIKey

SHDJRAFCASQCOT-YIRTUVOVSA-N

SMILES

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

Aliases

BDBM50055508 (preferred) Ac-Asp-Ile-Asn-Asn-Asn-NH2 (source_name) BDBM50055508 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q99619	SPSB2;GRCC9;SSB2 SPRY domain-containing SOCS box protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50055508	medium ; target=SPRY domain-containing SOCS box protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50055508	Open	-	10.1021/jm500596j PMID: 25068993
PubChem	CID118711531	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](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045029/BDB045029.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045029/BDB045029.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045029/BDB045029.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045029/BDB045029.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045029/BDB045029.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
SPRY domain-containing SOCS box protein 2 Q99619 E3 ligase component	BindingDB:BDBM50055508	Kd	318 nM	Moderate	DOI: 10.1021/jm500596j PMID: 25068993	1