E3Docker 2.0

< Back to small molecule database

BDBM50239422

E3L049463

Internal ID: BDB049463

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB049463/BDB049463.sdf

Basic Properties

Compound ID

E3L049463

Internal ID

BDB049463

Molecular formula

C19H34N4O5

Molecular weight

398.504000

Exact mass

398.252920

XLogP

0.0809

TPSA

141.8300

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

28 / 1

Activity summary

IC50 unknown 0.01700000 nM
3 activity record(s) imported

InChIKey

YARBOBGBIYUVQB-YTFOTSKYSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O

Aliases

BDBM50239422 (preferred) (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (source_name) BDBM50239422 (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:BDBM50239422	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:BDBM50239422	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50239422	Open	-	10.1021/acs.jmedchem.6b01877; 10.1021/jm401075x PMID: 28492317; 24320998
PubChem	CID10222526	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049463/BDB049463.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049463/BDB049463.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049463/BDB049463.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049463/BDB049463.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049463/BDB049463.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50239422	IC50	0.32 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50239422	IC50	580 nM	Moderate	DOI: 10.1021/jm401075x PMID: 24320998	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50239422	IC50	0.017 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1