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BDBM50462129

E3L057107

Internal ID: BDB057107

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB057107/BDB057107.sdf

Basic Properties

Compound ID

E3L057107

Internal ID

BDB057107

Molecular formula

C57H77N9O7Si

Molecular weight

1028.385000

Exact mass

1027.571522

XLogP

3.7438

TPSA

210.1800

HBA / HBD

9 / 7

Rotatable bonds

Heavy atoms / rings

74 / 7

Activity summary

IC50 unknown 3.00000000 nM
2 activity record(s) imported

InChIKey

SOUZAGJRYQSXAP-UZNJVIDBSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C#CC(=O)N[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)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21

Aliases

BDBM50462129 (preferred) BDBM50462129 (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:BDBM50462129	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50462129	Open	-	10.1021/acs.jmedchem.7b00718 PMID: 29039662

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](Cc1ccc(C#CC(=O)N[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)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057107/BDB057107.sdf	Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057107/BDB057107.mol2	Generated from canonical SMILES; repaired after batch conversion failure
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057107/BDB057107.pdbqt	Generated from canonical SMILES; repaired after batch conversion failure
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057107/BDB057107.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057107/BDB057107.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50462129	IC50	4 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00718 PMID: 29039662	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50462129	IC50	3 nM	Very high	DOI: 10.1021/acs.jmedchem.7b00718 PMID: 29039662	1