E3Docker 2.0

BDBM50145770

E3L046677

Internal ID: BDB046677

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB046677/BDB046677.sdf

Basic Properties

Compound ID

E3L046677

Internal ID

BDB046677

Molecular formula

C37H60N12O9

Molecular weight

816.962000

Exact mass

816.460622

XLogP

-3.2464

TPSA

360.1400

HBA / HBD

11 / 12

Rotatable bonds

Heavy atoms / rings

58 / 2

Activity summary

Kd unknown 20.00000000 nM
3 activity record(s) imported

InChIKey

CGCXTKPVWBLRRX-AGFHODQESA-N

SMILES

C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50145770 (preferred) BDBM50145770 (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:BDBM50145770	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50145770	Open	-	10.1021/jm030420+ PMID: 15115387

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046677/BDB046677.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046677/BDB046677.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046677/BDB046677.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046677/BDB046677.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046677/BDB046677.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145770	IC50	570 nM	Moderate	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145770	Kd	20 nM	High	DOI: 10.1021/jm030420+ PMID: 15115387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50145770	Kd	38 nM	High	DOI: 10.1021/jm030420+ PMID: 15115387	1