E3Docker 2.0

H-Ala-Cys-Pro-Ile-OH

E3L054037

Internal ID: BDB054037

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB054037/BDB054037.sdf

Basic Properties

Compound ID

E3L054037

Internal ID

BDB054037

Molecular formula

C17H30N4O5S

Molecular weight

402.517000

Exact mass

402.193691

XLogP

-0.6453

TPSA

141.8300

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

27 / 1

Activity summary

IC50 unknown 650.00000000 nM
1 activity record(s) imported

InChIKey

YBJUUCZTCGZJNY-VLJOUNFMSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O

Aliases

BDBM50361466 (preferred) H-Ala-Cys-Pro-Ile-OH (source_name) BDBM50361466 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50361466	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50361466	Open	-	10.1016/j.bmcl.2011.05.027 PMID: 21664815
PubChem	CID57397789	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]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054037/BDB054037.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054037/BDB054037.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054037/BDB054037.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054037/BDB054037.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054037/BDB054037.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50361466	IC50	650 nM	Moderate	DOI: 10.1016/j.bmcl.2011.05.027 PMID: 21664815	1