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BDBM50364491

E3L054097

Internal ID: BDB054097

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB054097/BDB054097.sdf

Basic Properties

Compound ID

E3L054097

Internal ID

BDB054097

Molecular formula

C23H37N5O4

Molecular weight

447.580000

Exact mass

447.284555

XLogP

1.8567

TPSA

116.6100

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

32 / 2

Activity summary

IC50 unknown 32.00000000 nM
2 activity record(s) imported

InChIKey

QAEZJDXRJBVTSY-XKGZKEIXSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C

Aliases

BDBM50364491 (preferred) (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]butanamide (source_name) BDBM50364491 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50364491	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50364491	Open	-	10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem	CID57401196	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)N[C@H]1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054097/BDB054097.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054097/BDB054097.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054097/BDB054097.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054097/BDB054097.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054097/BDB054097.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50364491	IC50	32 nM	High	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50364491	EC50	60 nM	High	DOI: 10.1016/j.bmcl.2011.12.109 PMID: 22264476	1