E3Docker 2.0

< Back to small molecule database

BDBM249169

E3L012037

Internal ID: BDB012037

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB012037/BDB012037.sdf

Basic Properties

Compound ID

E3L012037

Internal ID

BDB012037

Molecular formula

C63H82N8O8

Molecular weight

1079.397000

Exact mass

1078.625562

XLogP

6.5020

TPSA

216.1700

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

79 / 8

Activity summary

IC50 unknown 0.06000000 nM
4 activity record(s) imported

InChIKey

ZGWHKKCFHWPWTG-YSMPXDCXSA-N

SMILES

CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc21

Aliases

BDBM249169 (preferred) BDBM249169 (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:BDBM249169	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM249169	Open	-	10.7270/Q2057DV5

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012037/BDB012037.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012037/BDB012037.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012037/BDB012037.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012037/BDB012037.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012037/BDB012037.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249169	IC50	0.06 nM	Very high	DOI: 10.7270/Q2057DV5	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249169	IC50	1.7 nM	Very high	DOI: 10.7270/Q2057DV5	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249169	IC50	0.25 nM	Very high	DOI: 10.7270/Q2057DV5	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM249169	IC50	0.62 nM	Very high	DOI: 10.7270/Q2057DV5	1