E3Docker 2.0

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Avpiaqksek

E3L046676

Internal ID: BDB046676

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB046676/BDB046676.sdf

Basic Properties

Compound ID

E3L046676

Internal ID

BDB046676

Molecular formula

C47H83N13O15

Molecular weight

1070.257000

Exact mass

1069.613159

XLogP

-4.6098

TPSA

469.0900

HBA / HBD

16 / 15

Rotatable bonds

Heavy atoms / rings

75 / 1

Activity summary

Kd unknown 240.00000000 nM
3 activity record(s) imported

InChIKey

UIBHSAZABGYEBL-MPQWVWBXSA-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)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50145768 (preferred) Avpiaqksek (source_name) BDBM50145768 (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:BDBM50145768	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50145768	Open	-	10.1021/jm030420+ PMID: 15115387
PubChem	CID44460458	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)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046676/BDB046676.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046676/BDB046676.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046676/BDB046676.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046676/BDB046676.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046676/BDB046676.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145768	IC50	2800 nM	Low	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145768	IC50	2830 nM	Low	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145768	Kd	240 nM	Moderate	DOI: 10.1021/jm030420+ PMID: 15115387	1