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BDBM44331

E3L002375

Internal ID: BDB002375

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002375/BDB002375.sdf

Basic Properties

Compound ID

E3L002375

Internal ID

BDB002375

Molecular formula

C18H29N5O4

Molecular weight

379.461000

Exact mass

379.221954

XLogP

-0.6445

TPSA

131.5900

HBA / HBD

6 / 6

Rotatable bonds

Heavy atoms / rings

27 / 1

Activity summary

Ki unknown 5460.00000000 nM
3 activity record(s) imported

InChIKey

ZLLYAQGIDIOPQV-QEJZJMRPSA-N

SMILES

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

Aliases

BDBM44331 (preferred) (2S)-N-[(2S)-3-hydroxy-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (source_name) BDBM44331 (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:BDBM44331	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44331	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV PMID: 23743278
PubChem	CID44182256	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](CO)C(=O)NNc1ccccc1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002375/BDB002375.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002375/BDB002375.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002375/BDB002375.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002375/BDB002375.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002375/BDB002375.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44331	IC50	7100 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44331	Ki	>39000 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44331	Ki	5460 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1