< Back to small molecule database

BDBM50364519

E3L054125
Internal ID: BDB054125
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054125/BDB054125.sdf
Basic Properties
Compound ID
E3L054125
Internal ID
BDB054125
Molecular formula
C25H40N4O2
Molecular weight
428.621000
Exact mass
428.315127
XLogP
2.4827
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
DIEJGYBAQUPLIL-VJBMBRPKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(CCCc2ccccc2)C1)C1CCCCC1
Aliases
BDBM50364519 (preferred) (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]ethyl]-2-(methylamino)propanamide (source_name) BDBM50364519 (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:BDBM50364519 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364519 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57392610 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(CCCc2ccccc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054125/BDB054125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054125/BDB054125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054125/BDB054125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054125/BDB054125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054125/BDB054125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364519 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1