ASPARTIC ACID

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Search structure


Synonyms	Aspartate Aspartic acid Aspartic acid, l- Aspartic acid,l Deamidated asparagine FEMA NO. 3656 L-aspartic acid NSC-3973
Status
Molecule Category	UNKNOWN
UNII	30KYC7MIAI
EPA CompTox	DTXSID7022621


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CKLJMWTZIZZHCS-REOHCLBHSA-N
Smiles	N[C@@H](CC(=O)O)C(=O)O
InChI	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C4H7NO4
Molecular Weight	133.1
AlogP	-1.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	100.62
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter L130W mutant fluorescence-based assay in presence of NaCl	Pyrococcus horikoshii	1.0 nM
Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter	Pyrococcus horikoshii	2.0 nM
Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter by isothermal titration calorimetry in presence of NaCl	Pyrococcus horikoshii	94.0 nM
Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake at 200 uM preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH	Homo sapiens	4.2 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-6.2 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	1.012 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.12 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.12 %
Competitive inhibition of pyruvate carboxylase (unknown origin) assessed as inhibition constant at varying concentrations of ATP	Homo sapiens	700.0 nM

Cross References

Resources	Reference
ChEBI	17053
ChEMBL	CHEMBL274323
DrugBank	DB00128
DrugCentral	1550
FDA SRS	30KYC7MIAI
Human Metabolome Database	HMDB0000191
Guide to Pharmacology	3309
KEGG	C00049
PDB	ASP
PharmGKB	PA448494
PubChem	5960
SureChEMBL	SCHEMBL3231
ZINC	ZINC000000895032

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).