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Ac-Cys(1)-Val-Asp-Ile-Asn-Asn-Asn-D-Cys(1)-NH2

E3L045030

Internal ID: BDB045030

Activity data available Local docking-ready structure

Dock with Q99619

Structure

/e3_file/ligand_db/generated/BDB045030/BDB045030.sdf

Basic Properties

Compound ID

E3L045030

Internal ID

BDB045030

Molecular formula

C35H56N12O14S2

Molecular weight

933.037000

Exact mass

932.348036

XLogP

-6.4320

TPSA

442.4600

HBA / HBD

15 / 13

Rotatable bonds

Heavy atoms / rings

63 / 1

Activity summary

Kd unknown 4.40000000 nM
1 activity record(s) imported

InChIKey

VXFIYXDXPBZJRN-VNDFSXJLSA-N

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Aliases

BDBM50055509 (preferred) Ac-Cys(1)-Val-Asp-Ile-Asn-Asn-Asn-D-Cys(1)-NH2 (source_name) BDBM50055509 (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:BDBM50055509	medium ; target=SPRY domain-containing SOCS box protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50055509	Open	-	10.1021/jm500596j PMID: 25068993
PubChem	CID118711530	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045030/BDB045030.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045030/BDB045030.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045030/BDB045030.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045030/BDB045030.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045030/BDB045030.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:BDBM50055509	Kd	4.4 nM	Very high	DOI: 10.1021/jm500596j PMID: 25068993	1