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2-Methyl-3-morpholin-4-ylpropanoic acid

E3L004010
Internal ID: BDB004010
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004010/BDB004010.sdf
Basic Properties
Compound ID
E3L004010
Internal ID
BDB004010
Molecular formula
C8H15NO3
Molecular weight
173.212000
Exact mass
173.105193
XLogP
0.0393
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
12 / 1
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OGBNXJIZUXXODH-UHFFFAOYSA-N
SMILES
CC(CN1CCOCC1)C(=O)O
Aliases
BDBM89508 (preferred) 2-Methyl-3-morpholin-4-ylpropanoic acid (source_name) BDBM89508 (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:BDBM89508 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89508 Open - 10.7270/Q24F1PBG
PubChem CID652896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CN1CCOCC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004010/BDB004010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004010/BDB004010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004010/BDB004010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004010/BDB004010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004010/BDB004010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89508 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1