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BDBM50364511

E3L054117
Internal ID: BDB054117
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054117/BDB054117.sdf
Basic Properties
Compound ID
E3L054117
Internal ID
BDB054117
Molecular formula
C25H38N4O4
Molecular weight
458.603000
Exact mass
458.289306
XLogP
2.5768
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
CMBAGPSKRGIPPR-NYVOZVTQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1)C1CCCCC1
Aliases
BDBM50364511 (preferred) benzyl (3S)-3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]piperidine-1-carboxylate (source_name) BDBM50364511 (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:BDBM50364511 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364511 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57401297 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(C(=O)OCc2ccccc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054117/BDB054117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054117/BDB054117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054117/BDB054117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054117/BDB054117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054117/BDB054117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364511 IC50 450 nM Moderate DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1