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BDBM391807

E3L017379

Internal ID: BDB017379

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB017379/BDB017379.sdf

Basic Properties

Compound ID

E3L017379

Internal ID

BDB017379

Molecular formula

C19H26N4O5

Molecular weight

390.440000

Exact mass

390.190320

XLogP

0.0737

TPSA

109.0000

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

Ki unknown 37500.00000000 nM
10 activity record(s) imported

InChIKey

NBMUDTIUNPDSAM-OLSVDGPUSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(OC)cc3)N2C1=O

Aliases

BDBM391807 (preferred) (3S,8aS)-N-(4-methoxyphenyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (source_name) BDBM391807 (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:BDBM391807	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM391807	Open	-	10.7270/Q25B04VG; 10.7270/Q2S185NQ
PubChem	CID90201990	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]1CO[C@H]2CCC(C(=O)Nc3ccc(OC)cc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017379/BDB017379.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017379/BDB017379.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017379/BDB017379.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017379/BDB017379.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017379/BDB017379.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391807	Ki	>50000 nM	Low	DOI: 10.7270/Q25B04VG	3 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391807	Ki	37500 nM	Low	DOI: 10.7270/Q25B04VG	3 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391807	Ki	37500 nM	Low	DOI: 10.7270/Q2S185NQ	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM391807	Ki	>50000 nM	Low	DOI: 10.7270/Q2S185NQ	2 source records