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BDBM391805

E3L017377

Internal ID: BDB017377

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB017377/BDB017377.sdf

Basic Properties

Compound ID

E3L017377

Internal ID

BDB017377

Molecular formula

C25H36N4O4

Molecular weight

456.587000

Exact mass

456.273656

XLogP

1.6464

TPSA

99.7700

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

Ki < 25000.00000000 nM
3 activity record(s) imported

InChIKey

PBGOFGSVVXGJCA-DUDGCXMLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O

Aliases

BDBM391805 (preferred) (4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-tetralin-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (source_name) BDBM391805 (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:BDBM391805	medium ; target=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:BDBM391805	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM391805	Open	-	10.7270/Q25B04VG
PubChem	CID118478152	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]1CCO[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	keep_bindingdb_stereo_or_protonation_variant
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017377/BDB017377.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017377/BDB017377.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017377/BDB017377.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017377/BDB017377.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017377/BDB017377.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM391805	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391805	Ki	<25000 nM	Uncertain	DOI: 10.7270/Q25B04VG	2 source records