E3Docker 2.0

< Back to small molecule database

BDBM50441807

E3L056343

Internal ID: BDB056343

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056343/BDB056343.sdf

Basic Properties

Compound ID

E3L056343

Internal ID

BDB056343

Molecular formula

C29H31N5O4

Molecular weight

513.598000

Exact mass

513.237604

XLogP

3.1010

TPSA

114.7700

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 22.00000000 nM
4 activity record(s) imported

InChIKey

HIFDPWOYCPYURM-VFUKXHBFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C

Aliases

BDBM50441807 (preferred) (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441807 (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:BDBM50441807	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441807	Open	-	10.7270/Q2736PT4; 10.1021/jm400732v PMID: 24093940
PubChem	CID72714054	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]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056343/BDB056343.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056343/BDB056343.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056343/BDB056343.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056343/BDB056343.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056343/BDB056343.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441807	IC50	23240 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441807	IC50	22 nM	High	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441807	IC50	23200 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441807	IC50	22 nM	High	DOI: 10.7270/Q2736PT4	1