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BDBM50425730

E3L055621

Internal ID: BDB055621

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB055621/BDB055621.sdf

Basic Properties

Compound ID

E3L055621

Internal ID

BDB055621

Molecular formula

C30H45N5O3

Molecular weight

523.722000

Exact mass

523.352240

XLogP

2.5284

TPSA

93.7800

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 2.70000000 nM
2 activity record(s) imported

InChIKey

STMKHYWFPMLFAV-PWZZVKMOSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1

Aliases

BDBM50425730 (preferred) (3s,8ar)-2-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-N-[(1r)-1,2,3,4-Tetrahydronaphthalen-1-Yl]octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide (source_name) BDBM50425730 (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:BDBM50425730	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:BDBM50425730	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50425730	Open	-	10.1021/jm301674z PMID: 23298277
PubChem	CID66972991	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]1CCCc2ccccc21)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055621/BDB055621.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055621/BDB055621.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055621/BDB055621.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055621/BDB055621.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055621/BDB055621.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50425730	IC50	2.7 nM	Very high	DOI: 10.1021/jm301674z PMID: 23298277	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50425730	IC50	300 nM	Moderate	DOI: 10.1021/jm301674z PMID: 23298277	1