NPASS Natural Product

Natural Product: NPC114517

Natural Product ID:	NPC114517
Common Name:	Beta-Alanine
IUPAC Name:	3-azaniumylpropanoate
Synonyms:	3-Amino-Propionic Acid; Beta-Alanine
Molecular Formula:	C3H7NO2
Standard InCHIKey:	UCMIRNVEIXFBKS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Canonical SMILES:	NCCC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO14417	Iris tectorum	Species	Iridaceae	Eukaryota		TCM_Taiwan*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[14705962]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-012-0464-y]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[20669995]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[14705962]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[14705962]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO21658	Saccharomyces cerevisiae	Species	Saccharomycetaceae	Eukaryota		PMID[24678285]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota		TM-MC*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	13
Ki	1
Others	4
Potency	2

Activity Type	# Activity
Individual Protein	19
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1006	Individual Protein	Proton-coupled amino acid transporter 1	Homo sapiens	Ki	=	2400000	nM	21955456
NPT1163	Individual Protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	IC50	=	11600	nM	1310117
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		EC50	=	20	%	12729634
NPT2	Others	Unspecified		IC50	=	34673.69	nM	21353350
NPT4325	Individual Protein	Pantothenate synthetase	Mycobacterium tuberculosis	Activity	=	36.77	%	21641210
NPT4325	Individual Protein	Pantothenate synthetase	Mycobacterium tuberculosis	Activity	=	12.31	%	21641210
NPT4325	Individual Protein	Pantothenate synthetase	Mycobacterium tuberculosis	Activity	=	38	%	21641210
NPT4325	Individual Protein	Pantothenate synthetase	Mycobacterium tuberculosis	Activity	=	22	%	21641210
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency		2993.5	nM	PubChem BioAssay data set

Showing 1 to 10 of 21 entries

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC114517 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4395
0.1-0.2	22000
0.2-0.3	3521
0.3-0.4	614
0.4-0.5	199
0.5-0.6	103
0.6-0.7	36
0.7-0.8	15
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC329495
0.56	Remote Similarity	NPC197087
0.56	Remote Similarity	NPC190184
0.56	Remote Similarity	NPC317815
0.56	Remote Similarity	NPC245768

Showing 1 to 5 of 97 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC114517 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1428
0.1-0.2	6132
0.2-0.3	1046
0.3-0.4	319
0.4-0.5	158
0.5-0.6	51
0.6-0.7	18
0.7-0.8	7
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8785	Approved
0.56	Remote Similarity	NPD8849	Clinical (unspecified phase)
0.56	Remote Similarity	NPD8851	Phase 1
0.5625	Remote Similarity	NPD9230	Discontinued
0.5833	Remote Similarity	NPD9025	Approved

Showing 1 to 5 of 46 entries

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Structure

External Identifiers

PubChem CID	4755801;239
ChEMBL	CHEMBL297569
ZINC

Physicochemical Properties

Molecular Weight:	89.05
ALogP:	-0.9433
MLogP:	1.46
XLogP:	-1.026
# Rotatable Bonds:	4
Polar Surface Area:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

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