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BDBM44268

E3L002313

Internal ID: BDB002313

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002313/BDB002313.sdf

Basic Properties

Compound ID

E3L002313

Internal ID

BDB002313

Molecular formula

C23H34N4O3

Molecular weight

414.550000

Exact mass

414.263091

XLogP

1.6739

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

IC50 unknown 530.00000000 nM
4 activity record(s) imported

InChIKey

MKYMABNRXZRAIU-GZKUECPQSA-N

SMILES

CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21

Aliases

BDBM44268 (preferred) formic acid;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-tetralin-1-yl-pyrrolidine-2-carboxamide (source_name) BDBM44268 (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:BDBM44268	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44268	Open	-	10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem	CID25241660	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002313/BDB002313.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002313/BDB002313.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002313/BDB002313.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002313/BDB002313.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002313/BDB002313.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44268	IC50	9700 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44268	IC50	13700 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44268	IC50	530 nM	Moderate	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44268	IC50	980 nM	Moderate	DOI: 10.7270/Q29W0CWK	1