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Ac-Cys-Val-Asp-Ile-Asn-Asn-Asn-Cys-NH2

E3L045028

Internal ID: BDB045028

Activity data available Local docking-ready structure

Dock with Q99619

Structure

/e3_file/ligand_db/generated/BDB045028/BDB045028.sdf

Basic Properties

Compound ID

E3L045028

Internal ID

BDB045028

Molecular formula

C35H58N12O14S2

Molecular weight

935.053000

Exact mass

934.363687

XLogP

-6.9674

TPSA

442.4600

HBA / HBD

15 / 15

Rotatable bonds

Heavy atoms / rings

63 / 0

Activity summary

Kd unknown 35.00000000 nM
1 activity record(s) imported

InChIKey

CWCPBBZVUALKSD-HFOKRWRUSA-N

SMILES

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

Aliases

BDBM50055507 (preferred) Ac-Cys-Val-Asp-Ile-Asn-Asn-Asn-Cys-NH2 (source_name) BDBM50055507 (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:BDBM50055507	medium ; target=SPRY domain-containing SOCS box protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50055507	Open	-	10.1021/jm500596j PMID: 25068993
PubChem	CID102369413	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(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)C(C)C)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(=O)N[C@@H](CS)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045028/BDB045028.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045028/BDB045028.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045028/BDB045028.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045028/BDB045028.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045028/BDB045028.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:BDBM50055507	Kd	35 nM	High	DOI: 10.1021/jm500596j PMID: 25068993	1