E3Docker 2.0

< Back to small molecule database

BDBM17348

E3L000245

Internal ID: BDB000245

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB000245/BDB000245.sdf

Basic Properties

Compound ID

E3L000245

Internal ID

BDB000245

Molecular formula

C23H30N6O3S

Molecular weight

470.599000

Exact mass

470.210010

XLogP

1.6659

TPSA

108.3600

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

Ki unknown 3000.00000000 nM
3 activity record(s) imported

InChIKey

YYBUDMKKCZIZQP-CAIZAGQASA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O

Aliases

BDBM17348 (preferred) (3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-octahydroazepino[2,1-b][1,3]thiazole-3-carboxamide (source_name) BDBM17348 (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:BDBM17348	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:BDBM17348	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	BDBM17348	Open	-	10.1021/cb600276q PMID: 17168540
PubChem	CID23647743	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]1CCC[C@@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000245/BDB000245.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000245/BDB000245.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000245/BDB000245.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000245/BDB000245.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000245/BDB000245.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:BDBM17348	Ki	4190 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:BDBM17348	Ki	4190 nM	Low	DOI: 10.1021/cb600276q PMID: 17168540	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17348	Ki	3000 nM	Low	DOI: 10.1021/cb600276q PMID: 17168540	1