E3Docker 2.0

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BDBM50030264

E3L044662

Internal ID: BDB044662

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB044662/BDB044662.sdf

Basic Properties

Compound ID

E3L044662

Internal ID

BDB044662

Molecular formula

C74H106N14O9S

Molecular weight

1367.818000

Exact mass

1366.798792

XLogP

4.8369

TPSA

318.4600

HBA / HBD

15 / 12

Rotatable bonds

Heavy atoms / rings

98 / 8

Activity summary

IC50 unknown 20.00000000 nM
1 activity record(s) imported

InChIKey

CIWSKTYTWYRRIW-ONVBUOODSA-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)NCCCNCCCCNCCCN)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM50030264 (preferred) BDBM50030264 (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:BDBM50030264	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50030264	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)NCCCNCCCCNCCCN)[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/BDB044662/BDB044662.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044662/BDB044662.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044662/BDB044662.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044662/BDB044662.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044662/BDB044662.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50030264	IC50	20 nM	High	DOI: 10.1016/j.bmcl.2014.09.022 PMID: 25278234	1