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BDBM50030262

E3L044660

Internal ID: BDB044660

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB044660/BDB044660.sdf

Basic Properties

Compound ID

E3L044660

Internal ID

BDB044660

Molecular formula

C78H115N17O9S

Molecular weight

1466.955000

Exact mass

1465.878439

XLogP

4.4225

TPSA

371.5700

HBA / HBD

16 / 14

Rotatable bonds

Heavy atoms / rings

105 / 8

Activity summary

IC50 unknown 9.50000000 nM
1 activity record(s) imported

InChIKey

GDKDASNHAMUPQR-ZLUZKAKLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCNCCCCNCCCN)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM50030262 (preferred) BDBM50030262 (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:BDBM50030262	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50030262	Open	-	10.1016/j.bmcl.2014.09.022 PMID: 25278234

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCNCCCCNCCCN)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)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/BDB044660/BDB044660.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044660/BDB044660.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044660/BDB044660.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044660/BDB044660.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044660/BDB044660.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50030262	IC50	9.5 nM	Very high	DOI: 10.1016/j.bmcl.2014.09.022 PMID: 25278234	1