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BDBM50364516

E3L054122
Internal ID: BDB054122
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054122/BDB054122.sdf
Basic Properties
Compound ID
E3L054122
Internal ID
BDB054122
Molecular formula
C24H36N4O4
Molecular weight
444.576000
Exact mass
444.273656
XLogP
2.1867
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
RDFCFNNDGHAMHX-YYWHXJBOSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1)C1CCCCC1
Aliases
BDBM50364516 (preferred) benzyl (3S)-3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate (source_name) BDBM50364516 (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:BDBM50364516 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364516 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57396086 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]1CCN(C(=O)OCc2ccccc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054122/BDB054122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054122/BDB054122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054122/BDB054122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054122/BDB054122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054122/BDB054122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364516 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1