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BDBM50233423

E3L049122

Internal ID: BDB049122

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB049122/BDB049122.sdf

Basic Properties

Compound ID

E3L049122

Internal ID

BDB049122

Molecular formula

C59H85N9O9S

Molecular weight

1096.450000

Exact mass

1095.619096

XLogP

3.3409

TPSA

250.6400

HBA / HBD

12 / 9

Rotatable bonds

Heavy atoms / rings

78 / 6

Activity summary

IC50 unknown 1.70000000 nM
1 activity record(s) imported

InChIKey

BNCDRNJTEQWAGP-ZBGDRUDCSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C[C@@H](O)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM50233423 (preferred) BDBM50233423 (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:BDBM50233423	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50233423	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)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C[C@@H](O)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049122/BDB049122.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049122/BDB049122.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049122/BDB049122.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049122/BDB049122.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049122/BDB049122.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50233423	IC50	1.7 nM	Very high	DOI: 10.1021/acsmedchemlett.7b00148 PMID: 28523094	1