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BDBM50441797

E3L056333

Internal ID: BDB056333

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056333/BDB056333.sdf

Basic Properties

Compound ID

E3L056333

Internal ID

BDB056333

Molecular formula

C30H36N4O3

Molecular weight

500.643000

Exact mass

500.278741

XLogP

4.1668

TPSA

81.7500

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 383.00000000 nM
4 activity record(s) imported

InChIKey

YJFRQTOILXCRIK-OFVILXPXSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O

Aliases

BDBM50441797 (preferred) (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM50441797 (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:BDBM50441797	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441797	Open	-	10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem	CID72713610	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]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056333/BDB056333.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056333/BDB056333.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056333/BDB056333.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056333/BDB056333.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056333/BDB056333.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441797	IC50	383 nM	Moderate	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441797	IC50	>54800 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441797	IC50	>54800 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441797	IC50	383 nM	Moderate	DOI: 10.7270/Q2W097X3	1