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BDBM50425728

E3L055619

Internal ID: BDB055619

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB055619/BDB055619.sdf

Basic Properties

Compound ID

E3L055619

Internal ID

BDB055619

Molecular formula

C29H43N5O4

Molecular weight

525.694000

Exact mass

525.331505

XLogP

1.9746

TPSA

103.0100

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 2.10000000 nM
4 activity record(s) imported

InChIKey

GIAUJOMDUOPYLU-XFCBJTKFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1

Aliases

BDBM50425728 (preferred) (3s,8ar)-N-((R)-Chroman-4-Yl)-2-((S)-2-Cyclohexyl-2-((S)-2-(Methylamino)propanamido)acetyl)octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide (source_name) BDBM50425728 (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:BDBM50425728	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:BDBM50425728	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50425728	Open	-	10.1021/jm301674z; 10.1016/j.bmc.2013.07.020; 10.1016/j.bmc.2013.09.067 PMID: 23298277; 23928071; 24169315
PubChem	CID50913340	Open	-

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](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055619/BDB055619.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055619/BDB055619.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055619/BDB055619.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055619/BDB055619.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055619/BDB055619.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50425728	IC50	2.1 nM	Very high	DOI: 10.1021/jm301674z PMID: 23298277	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50425728	IC50	240 nM	Moderate	DOI: 10.1021/jm301674z PMID: 23298277	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50425728	IC50	240 nM	Moderate	DOI: 10.1016/j.bmc.2013.09.067 PMID: 24169315	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50425728	IC50	240 nM	Moderate	DOI: 10.1016/j.bmc.2013.07.020 PMID: 23928071	1