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BDBM50441806

E3L056342

Internal ID: BDB056342

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056342/BDB056342.sdf

Basic Properties

Compound ID

E3L056342

Internal ID

BDB056342

Molecular formula

C29H31N5O3

Molecular weight

497.599000

Exact mass

497.242690

XLogP

3.4008

TPSA

105.5400

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 45.00000000 nM
7 activity record(s) imported

InChIKey

STBLNCCBQMHSRC-BATDWUPUSA-N

SMILES

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

Aliases

BDBM50441806 (preferred) (S)-N-((3S,4S)-5-acetyl-7-cyano-4-Methyl-1-((2-Methylnaphthalen-1-yl)Methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(MethylaMino)propanaMide (source_name) BDBM50441806 (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:BDBM50441806	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441806	Open	-	10.7270/Q2736PT4; 10.1021/jm400732v; 10.1021/acs.jmedchem.9b01451 PMID: 24093940; 32142281
PubChem	CID72714058	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(C)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/BDB056342/BDB056342.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056342/BDB056342.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056342/BDB056342.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056342/BDB056342.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056342/BDB056342.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	45 nM	High	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	30800 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	45 nM	High	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	31000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01451 PMID: 32142281	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	28935 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	IC50	46 nM	High	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441806	EC50	262 nM	Moderate	DOI: 10.1021/jm400732v PMID: 24093940	1