E3Docker 2.0

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Avpiaqksek-fam

E3L046675

Internal ID: BDB046675

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB046675/BDB046675.sdf

Basic Properties

Compound ID

E3L046675

Internal ID

BDB046675

Molecular formula

C72H96N14O23

Molecular weight

1525.635000

Exact mass

1524.677275

XLogP

-1.3339

TPSA

586.2900

HBA / HBD

23 / 16

Rotatable bonds

Heavy atoms / rings

109 / 6

Activity summary

Kd unknown 240.00000000 nM
3 activity record(s) imported

InChIKey

UIHIJARXXMWKOD-UVBGQCGDSA-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](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O

Aliases

BDBM50145767 (preferred) Avpiaqksek-fam (source_name) BDBM50145767 (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:BDBM50145767	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50145767	Open	-	10.1021/jm030420+ PMID: 15115387
PubChem	CID44460469	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	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](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046675/BDB046675.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046675/BDB046675.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046675/BDB046675.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046675/BDB046675.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046675/BDB046675.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145767	IC50	2800 nM	Low	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145767	IC50	2830 nM	Low	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145767	Kd	240 nM	Moderate	DOI: 10.1021/jm030420+ PMID: 15115387	1