< Back to small molecule database

2-Methyl-3-pyrrolidin-1-ylpropanoic acid

E3L004009
Internal ID: BDB004009
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004009/BDB004009.sdf
Basic Properties
Compound ID
E3L004009
Internal ID
BDB004009
Molecular formula
C8H15NO2
Molecular weight
157.213000
Exact mass
157.110279
XLogP
0.8029
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
11 / 1
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SJQNPHPIINSWQH-UHFFFAOYSA-N
SMILES
CC(CN1CCCC1)C(=O)O
Aliases
BDBM89507 (preferred) 2-Methyl-3-pyrrolidin-1-ylpropanoic acid (source_name) BDBM89507 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM89507 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89507 Open - 10.7270/Q24F1PBG
PubChem CID43538707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN1CCCC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004009/BDB004009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004009/BDB004009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004009/BDB004009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004009/BDB004009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004009/BDB004009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89507 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1