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BDBM50441825

E3L056360

Internal ID: BDB056360

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB056360/BDB056360.sdf

Basic Properties

Compound ID

E3L056360

Internal ID

BDB056360

Molecular formula

C32H30BrFN4O4

Molecular weight

633.518000

Exact mass

632.143446

XLogP

5.0363

TPSA

90.9800

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 11.00000000 nM
4 activity record(s) imported

InChIKey

AZUWGFNMKLGVNC-SIBVEZHUSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

Aliases

BDBM50441825 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM50441825 (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:BDBM50441825	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50441825	Open	-	10.7270/Q2W097X3; 10.1021/jm400732v PMID: 24093940
PubChem	CID72711255	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)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056360/BDB056360.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056360/BDB056360.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056360/BDB056360.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056360/BDB056360.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056360/BDB056360.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441825	IC50	11 nM	High	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441825	IC50	11 nM	High	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441825	IC50	24310 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441825	IC50	24300 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1