E3Docker 2.0

< Back to small molecule database

BDBM17343

E3L000240

Internal ID: BDB000240

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB000240/BDB000240.sdf

Basic Properties

Compound ID

E3L000240

Internal ID

BDB000240

Molecular formula

C39H67N11O14

Molecular weight

914.028000

Exact mass

913.486896

XLogP

-4.8581

TPSA

413.9700

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

64 / 1

Activity summary

Ki unknown 15300.00000000 nM
3 activity record(s) imported

InChIKey

IERYRAUCKGJTSH-SDKDHMQSSA-N

SMILES

CCC(C)[C@H](NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)N)C1=O)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

BDBM17343 (preferred) BDBM17343 (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:BDBM17343	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:BDBM17343	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	BDBM17343	Open	-	10.1021/cb600276q PMID: 17168540

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(C)[C@H](NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)N)C1=O)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/BDB000240/BDB000240.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000240/BDB000240.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000240/BDB000240.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000240/BDB000240.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000240/BDB000240.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:BDBM17343	Ki	15300 nM	Low	DOI: 10.1021/cb600276q PMID: 17168540	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17343	Ki	15300 nM	Low	DOI: 10.1021/cb600276q PMID: 17168540	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17343	Ki	39800 nM	Low	DOI: 10.1021/cb600276q PMID: 17168540	1