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BDBM44316

E3L002360

Internal ID: BDB002360

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002360/BDB002360.sdf

Basic Properties

Compound ID

E3L002360

Internal ID

BDB002360

Molecular formula

C24H38N4O3

Molecular weight

430.593000

Exact mass

430.294391

XLogP

1.5496

TPSA

99.3300

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

31 / 2

Activity summary

IC50 unknown 3000.00000000 nM
2 activity record(s) imported

InChIKey

DWSDDXXFDMEWPI-WXYFQQAYSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C)C(C)C

Aliases

BDBM44316 (preferred) formic acid;(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1S)-2-methyl-1-(tetralin-2-ylcarbamoyl)propyl]butyramide (source_name) BDBM44316 (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:BDBM44316	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44316	Open	-	10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem	CID44182220	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)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002360/BDB002360.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002360/BDB002360.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002360/BDB002360.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002360/BDB002360.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002360/BDB002360.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44316	IC50	3000 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44316	IC50	4200 nM	Low	DOI: 10.7270/Q2FN14KV	1