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BDBM50233420

E3L049119

Internal ID: BDB049119

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB049119/BDB049119.sdf

Basic Properties

Compound ID

E3L049119

Internal ID

BDB049119

Molecular formula

C54H76N8O6

Molecular weight

933.252000

Exact mass

932.588782

XLogP

5.0636

TPSA

189.8700

HBA / HBD

8 / 7

Rotatable bonds

Heavy atoms / rings

68 / 6

Activity summary

IC50 unknown 1.10000000 nM
1 activity record(s) imported

InChIKey

CJUBOHROPFVSBN-LJJQTLJPSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM50233420 (preferred) BDBM50233420 (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:BDBM50233420	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50233420	Open	-	10.1021/acsmedchemlett.7b00148 PMID: 28523094

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](C(=O)NC(Cc1ccc([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)cc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049119/BDB049119.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049119/BDB049119.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049119/BDB049119.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049119/BDB049119.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049119/BDB049119.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50233420	IC50	1.1 nM	Very high	DOI: 10.1021/acsmedchemlett.7b00148 PMID: 28523094	1