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BDBM44311

E3L002355

Internal ID: BDB002355

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002355/BDB002355.sdf

Basic Properties

Compound ID

E3L002355

Internal ID

BDB002355

Molecular formula

C17H27N5O3

Molecular weight

349.435000

Exact mass

349.211390

XLogP

0.1224

TPSA

125.3500

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

25 / 1

Activity summary

Ki unknown 1830.00000000 nM
4 activity record(s) imported

InChIKey

HIXATJZIAGPDBU-OBJOEFQTSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1

Aliases

BDBM44311 (preferred) (2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-N-[(2S)-1-oxo-1-(phenylhydrazo)propan-2-yl]butanamide;formic acid (source_name) BDBM44311 (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:BDBM44311	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44311	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 23743278
PubChem	CID44182206	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002355/BDB002355.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002355/BDB002355.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002355/BDB002355.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002355/BDB002355.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002355/BDB002355.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44311	IC50	105800 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44311	IC50	3300 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44311	Ki	41320 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44311	Ki	1830 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1