E3Docker 2.0

Me-Ala-Val-Pro-NHBn

E3L002305

Internal ID: BDB002305

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002305/BDB002305.sdf

Basic Properties

Compound ID

E3L002305

Internal ID

BDB002305

Molecular formula

C21H32N4O3

Molecular weight

388.512000

Exact mass

388.247441

XLogP

1.0425

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

Ki unknown 590.00000000 nM
4 activity record(s) imported

InChIKey

MYDWYIXNAVEODC-SZMVWBNQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C

Aliases

BDBM44260 (preferred) Me-Ala-Val-Pro-NHBn (source_name) BDBM44260 (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:BDBM44260	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44260	Open	-	10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem	CID25199558	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002305/BDB002305.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002305/BDB002305.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002305/BDB002305.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002305/BDB002305.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002305/BDB002305.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44260	IC50	1700 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44260	IC50	6600 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44260	Ki	3360 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44260	Ki	590 nM	Moderate	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1