E3Docker 2.0

< Back to small molecule database

BDBM50512890

E3L058529

Internal ID: BDB058529

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB058529/BDB058529.sdf

Basic Properties

Compound ID

E3L058529

Internal ID

BDB058529

Molecular formula

C62H84N14O6

Molecular weight

1121.446000

Exact mass

1120.669826

XLogP

5.3792

TPSA

242.5000

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

82 / 9

Activity summary

IC50 unknown 1.40000000 nM
2 activity record(s) imported

InChIKey

LGYDZXNSSLRFJS-QLMTVHTDSA-N

SMILES

CN[C@@H](C)C(=O)NC1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O

Aliases

BDBM50512890 (preferred) BDBM50512890 (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:BDBM50512890	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50512890	Open	-	10.1021/acs.jmedchem.8b01668 PMID: 30676015

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)NC1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058529/BDB058529.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058529/BDB058529.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058529/BDB058529.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058529/BDB058529.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058529/BDB058529.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50512890	IC50	1.4 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	2 source records