E3Docker 2.0

Azabicyclooctane scaffold, 14h

E3L001149

Internal ID: BDB001149

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001149/BDB001149.sdf

Basic Properties

Compound ID

E3L001149

Internal ID

BDB001149

Molecular formula

C25H38N4O5S

Molecular weight

506.669000

Exact mass

506.256291

XLogP

1.3382

TPSA

124.6800

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

Ki unknown 8100.00000000 nM
3 activity record(s) imported

InChIKey

ALJBEHLNJJTYSS-CEDHKZHLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)[C@H]21)C(C)(C)C

Aliases

BDBM27925 (preferred) Azabicyclooctane scaffold, 14h (source_name) BDBM27925 (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:BDBM27925	medium ; target=E3 ubiquitin-protein ligase XIAP; Baculoviral IAP repeat-containing protein 7 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:BDBM27925	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	BDBM27925	Open	-	10.1021/jm801450c PMID: 19228017
PubChem	CID25218669	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)N1CC[C@H]2CC[C@H](NC(=O)c3cccc(S(C)(=O)=O)c3)[C@H]21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001149/BDB001149.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001149/BDB001149.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001149/BDB001149.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001149/BDB001149.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001149/BDB001149.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:BDBM27925	Ki	10000 nM	Low	DOI: 10.1021/jm801450c PMID: 19228017	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM27925	Ki	10000 nM	Low	DOI: 10.1021/jm801450c PMID: 19228017	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM27925	Ki	8100 nM	Low	DOI: 10.1021/jm801450c PMID: 19228017	1