E3Docker 2.0

BDBM50326216

E3L052680

Internal ID: BDB052680

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB052680/BDB052680.sdf

Basic Properties

Compound ID

E3L052680

Internal ID

BDB052680

Molecular formula

C33H43N5O4

Molecular weight

573.738000

Exact mass

573.331505

XLogP

2.5439

TPSA

119.6400

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 2.60000000 nM
4 activity record(s) imported

InChIKey

BOOCCBUATVVXCL-FCHANPDASA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O

Aliases

BDBM50326216 (preferred) BDBM50326216 (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:BDBM50326216	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:BDBM50326216	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:BDBM50326216	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50326216	Open	-	10.1021/jm100487z PMID: 20684551

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]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052680/BDB052680.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052680/BDB052680.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052680/BDB052680.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052680/BDB052680.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052680/BDB052680.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50326216	IC50	2.6 nM	Very high	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50326216	IC50	5.3 nM	Very high	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50326216	IC50	125 nM	Moderate	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50326216	Ki	36 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1