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BDBM44287

E3L002331

Internal ID: BDB002331

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002331/BDB002331.sdf

Basic Properties

Compound ID

E3L002331

Internal ID

BDB002331

Molecular formula

C24H34N4O3

Molecular weight

426.561000

Exact mass

426.263091

XLogP

2.6678

TPSA

99.3300

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

31 / 2

Activity summary

IC50 unknown 3900.00000000 nM
3 activity record(s) imported

InChIKey

ZLKBWOYLJUESSU-NDXORKPFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C

Aliases

BDBM44287 (preferred) (2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2S)-3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]butanamide (source_name) BDBM44287 (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:BDBM44287	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44287	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV PMID: 23743278
PubChem	CID44176343	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)Nc1cccc2ccccc12)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002331/BDB002331.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002331/BDB002331.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002331/BDB002331.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002331/BDB002331.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002331/BDB002331.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44287	IC50	3900 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44287	Ki	4540 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44287	Ki	>39000 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1