E3Docker 2.0

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BDBM50316635

E3L052355

Internal ID: BDB052355

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB052355/BDB052355.sdf

Basic Properties

Compound ID

E3L052355

Internal ID

BDB052355

Molecular formula

C50H70N14O6

Molecular weight

963.202000

Exact mass

962.560276

XLogP

1.8914

TPSA

242.5000

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

70 / 7

Activity summary

IC50 unknown 1.30000000 nM
5 activity record(s) imported

InChIKey

TYNHJKLQRPJVGS-PSHIGVLGSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O

Aliases

BDBM50316635 (preferred) BDBM50316635 (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:BDBM50316635	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50316635	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50316635	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50316635	Open	-	10.1016/j.bmcl.2010.03.114 PMID: 20443226

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]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052355/BDB052355.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052355/BDB052355.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052355/BDB052355.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052355/BDB052355.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052355/BDB052355.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50316635	Ki	161 nM	Moderate	DOI: 10.1016/j.bmcl.2010.03.114 PMID: 20443226	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50316635	Ki	393 nM	Moderate	DOI: 10.1016/j.bmcl.2010.03.114 PMID: 20443226	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50316635	IC50	1.3 nM	Very high	DOI: 10.1016/j.bmcl.2010.03.114 PMID: 20443226	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50316635	IC50	1106 nM	Low	DOI: 10.1016/j.bmcl.2010.03.114 PMID: 20443226	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50316635	IC50	40500 nM	Low	DOI: 10.1016/j.bmcl.2010.03.114 PMID: 20443226	1