E3Docker 2.0

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Smac-based peptide

E3L000239

Internal ID: BDB000239

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB000239/BDB000239.sdf

Basic Properties

Compound ID

E3L000239

Internal ID

BDB000239

Molecular formula

C41H71N11O14

Molecular weight

942.082000

Exact mass

941.518196

XLogP

-4.2236

TPSA

413.9700

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

66 / 1

Activity summary

IC50 unknown 400.00000000 nM
4 activity record(s) imported

InChIKey

KOTUIJBXPGUBTH-GDVWXNPYSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Aliases

BDBM17341 (preferred) Smac-based peptide (source_name) BDBM17341 (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:BDBM17341	medium ; target=Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP; E3 ubiquitin-protein ligase XIAP
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM17341	medium ; target=Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17341	Open	-	10.1021/cb600276q; 10.1016/j.bmcl.2011.05.027 PMID: 17168540; 21664815
PubChem	CID5496538	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](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000239/BDB000239.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000239/BDB000239.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000239/BDB000239.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000239/BDB000239.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000239/BDB000239.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP Q96CA5 E3 ligase component	BindingDB:BDBM17341	Ki	500 nM	Moderate	DOI: 10.1021/cb600276q PMID: 17168540	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17341	Ki	500 nM	Moderate	DOI: 10.1021/cb600276q PMID: 17168540	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17341	IC50	400 nM	Moderate	DOI: 10.1016/j.bmcl.2011.05.027 PMID: 21664815	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17341	Ki	670 nM	Moderate	DOI: 10.1021/cb600276q PMID: 17168540	1