< Back to small molecule database

BDBM50364518

E3L054124
Internal ID: BDB054124
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB054124/BDB054124.sdf
Basic Properties
Compound ID
E3L054124
Internal ID
BDB054124
Molecular formula
C23H34N4O3
Molecular weight
414.550000
Exact mass
414.263091
XLogP
1.6903
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 5020.00000000 nM
1 activity record(s) imported
InChIKey
UNVXHOVOKUNSOF-VDGAXYAQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1)C1CCCCC1
Aliases
BDBM50364518 (preferred) (2S)-N-[(1S)-2-[[(3S)-1-benzoylpyrrolidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (source_name) BDBM50364518 (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:BDBM50364518 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50364518 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
PubChem CID57396085 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)c2ccccc2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054124/BDB054124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054124/BDB054124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054124/BDB054124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054124/BDB054124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054124/BDB054124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50364518 IC50 5020 nM Low DOI: 10.1016/j.bmcl.2011.12.109
PMID: 22264476 		1