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2-Methyl-3-(piperidin-1-yl)propanoic acid

E3L004001
Internal ID: BDB004001
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004001/BDB004001.sdf
Basic Properties
Compound ID
E3L004001
Internal ID
BDB004001
Molecular formula
C9H17NO2
Molecular weight
171.240000
Exact mass
171.125929
XLogP
1.1930
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FNXJEHJSDJHSFC-UHFFFAOYSA-N
SMILES
CC(CN1CCCCC1)C(=O)O
Aliases
BDBM89498 (preferred) 2-Methyl-3-(piperidin-1-yl)propanoic acid (source_name) BDBM89498 (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:BDBM89498 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89498 Open - 10.7270/Q24F1PBG
PubChem CID4739598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN1CCCCC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004001/BDB004001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004001/BDB004001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004001/BDB004001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004001/BDB004001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004001/BDB004001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89498 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1