< Back to small molecule database

BDBM50109044

E3L045920
Internal ID: BDB045920
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB045920/BDB045920.sdf
Basic Properties
Compound ID
E3L045920
Internal ID
BDB045920
Molecular formula
C11H21N3O
Molecular weight
211.309000
Exact mass
211.168462
XLogP
-0.0975
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 410000.00000000 nM
1 activity record(s) imported
InChIKey
FZALEHHAYIXXFT-SNVBAGLBSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCCC2)CCN1
Aliases
BDBM50109044 (preferred) 2-[(3R)-3-methylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (source_name) BDBM50109044 (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:BDBM50109044 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109044 Open - 10.1021/acs.jmedchem.5b00706 PMID: 26218264
PubChem CID91826688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CCCC2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045920/BDB045920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045920/BDB045920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045920/BDB045920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045920/BDB045920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045920/BDB045920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50109044 IC50 410000 nM Low DOI: 10.1021/acs.jmedchem.5b00706
PMID: 26218264 		1