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BDBM242612

E3L011770

Internal ID: BDB011770

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011770/BDB011770.sdf

Basic Properties

Compound ID

E3L011770

Internal ID

BDB011770

Molecular formula

C35H35BrN4O5

Molecular weight

671.592000

Exact mass

670.179082

XLogP

5.4420

TPSA

99.2600

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

IC50 unknown 1073.00000000 nM
2 activity record(s) imported

InChIKey

HMSRUTJNXZGPKD-LGGPFLRQSA-N

SMILES

COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc21

Aliases

BDBM242612 (preferred) (S)-N-((S)-5-(4-acetylbenzoyl)-1-((6-bromo-2-methoxynaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(dimethylamino)propanamide (source_name) BDBM242612 (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:BDBM242612	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM242612	Open	-	10.7270/Q2W097X3
PubChem	CID118076730	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011770/BDB011770.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011770/BDB011770.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011770/BDB011770.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011770/BDB011770.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011770/BDB011770.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242612	IC50	1073 nM	Low	DOI: 10.7270/Q2W097X3	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242612	IC50	>54800 nM	Low	DOI: 10.7270/Q2W097X3	1