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BDBM50441830

E3L056365

Internal ID: BDB056365

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056365/BDB056365.sdf

Basic Properties

Compound ID

E3L056365

Internal ID

BDB056365

Molecular formula

C32H32BrN5O4

Molecular weight

630.543000

Exact mass

629.163767

XLogP

4.2211

TPSA

103.8700

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 7.00000000 nM
6 activity record(s) imported

InChIKey

YEFFLKUAMCNGBI-FNZWTVRRSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

Aliases

BDBM50441830 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-(2-pyridin-3-ylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441830 (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:BDBM50441830	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441830	Open	-	10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem	CID72711722	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)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056365/BDB056365.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056365/BDB056365.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056365/BDB056365.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056365/BDB056365.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056365/BDB056365.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	12 nM	High	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	42700 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	42700 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	33910 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	7 nM	Very high	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441830	IC50	7 nM	Very high	DOI: 10.1021/jm400732v PMID: 24093940	1