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BDBM27935

E3L001159

Internal ID: BDB001159

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB001159/BDB001159.sdf

Basic Properties

Compound ID

E3L001159

Internal ID

BDB001159

Molecular formula

C26H36N4O3S

Molecular weight

484.666000

Exact mass

484.250812

XLogP

3.1494

TPSA

90.5400

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Ki unknown 110.00000000 nM
3 activity record(s) imported

InChIKey

VSALGTVNPILLCS-PNIWUYDQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@H]21)C(C)(C)C

Aliases

BDBM27935 (preferred) N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-1-benzothiophene-3-carboxamide (source_name) BDBM27935 (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:BDBM27935	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:BDBM27935	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	BDBM27935	Open	-	10.1021/jm801450c PMID: 19228017
PubChem	CID11705765	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)c3csc4ccccc34)[C@H]21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001159/BDB001159.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001159/BDB001159.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001159/BDB001159.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001159/BDB001159.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001159/BDB001159.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM27935	Ki	110 nM	Moderate	DOI: 10.1021/jm801450c PMID: 19228017	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP Q96CA5 E3 ligase component	BindingDB:BDBM27935	Ki	110 nM	Moderate	DOI: 10.1021/jm801450c PMID: 19228017	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM27935	Ki	160 nM	Moderate	DOI: 10.1021/jm801450c PMID: 19228017	1