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BDBM44285

E3L002329

Internal ID: BDB002329

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002329/BDB002329.sdf

Basic Properties

Compound ID

E3L002329

Internal ID

BDB002329

Molecular formula

C20H33N5O3

Molecular weight

391.516000

Exact mass

391.258340

XLogP

1.0192

TPSA

111.3600

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

28 / 1

Activity summary

Ki unknown 3040.00000000 nM
4 activity record(s) imported

InChIKey

PAJCSBSOJGDEBQ-XIRDDKMYSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C)C(C)C

Aliases

BDBM44285 (preferred) (2S)-N-[(1S)-1-(anilinocarbamoyl)-2-methyl-propyl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butyramide;formic acid (source_name) BDBM44285 (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:BDBM44285	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44285	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 23743278
PubChem	CID44176339	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)NNc1ccccc1)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002329/BDB002329.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002329/BDB002329.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002329/BDB002329.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002329/BDB002329.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002329/BDB002329.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44285	IC50	167900 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44285	IC50	6000 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44285	Ki	3040 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44285	Ki	65620 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1