E3Docker 2.0

< Back to small molecule database

BDBM50401476

E3L055121

Internal ID: BDB055121

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB055121/BDB055121.sdf

Basic Properties

Compound ID

E3L055121

Internal ID

BDB055121

Molecular formula

C78H102N16O6

Molecular weight

1359.780000

Exact mass

1358.816825

XLogP

7.4110

TPSA

266.5600

HBA / HBD

14 / 8

Rotatable bonds

Heavy atoms / rings

100 / 11

Activity summary

IC50 unknown 4.40000000 nM
3 activity record(s) imported

InChIKey

OGPRKAZTKIYTCI-LZSNRFDRSA-N

SMILES

CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1

Aliases

BDBM50401476 (preferred) BDBM50401476 (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:BDBM50401476	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50401476	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50401476	Open	-	10.1016/j.bmc.2012.09.041 PMID: 23062821

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055121/BDB055121.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055121/BDB055121.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055121/BDB055121.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055121/BDB055121.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055121/BDB055121.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50401476	IC50	18 nM	High	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50401476	IC50	4.4 nM	Very high	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50401476	IC50	66 nM	High	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1