E3Docker 2.0

< Back to small molecule database

BDBM50441799

E3L056335

Internal ID: BDB056335

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056335/BDB056335.sdf

Basic Properties

Compound ID

E3L056335

Internal ID

BDB056335

Molecular formula

C26H34N4O3

Molecular weight

450.583000

Exact mass

450.263091

XLogP

2.7477

TPSA

81.7500

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 6750.00000000 nM
4 activity record(s) imported

InChIKey

PSGSLGLCJFCTCM-FPOVZHCZSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(CCc2ccccc2)C1=O

Aliases

BDBM50441799 (preferred) (2S)-2-(methylamino)-N-[(3S)-1-(3-methylbutanoyl)-4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM50441799 (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:BDBM50441799	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441799	Open	-	10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem	CID72711023	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(CCc2ccccc2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056335/BDB056335.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056335/BDB056335.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056335/BDB056335.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056335/BDB056335.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056335/BDB056335.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441799	IC50	6750 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441799	IC50	>54800 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441799	IC50	6752 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441799	IC50	>54800 nM	Low	DOI: 10.7270/Q2W097X3	1