NPASS Natural Product

Natural Product: NPC31657

Natural Product ID:	NPC31657
Common Name:	2-Aminoimidazole
IUPAC Name:	1H-imidazol-2-amine
Synonyms:	2-Aminoimidazole
Molecular Formula:	C3H5N3
Standard InCHIKey:	DEPDDPLQZYCHOH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)
Canonical SMILES:	N=c1[nH]cc[nH]1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12208	Allii fistulost bulbus	NA	NA	NA				TCMSP*
NPO6975	Spina gleditsiae	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
IC50	2
Ki	1
Others	1

Activity Type	# Activity
Individual Protein	3
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	Inhibition	=	0	%	2824775
NPT2542	Individual Protein	Arginase-1	Homo sapiens	Ki	=	3600000	nM	20441173
NPT269	Individual Protein	Nitric-oxide synthase, brain	Rattus norvegicus	IC50	=	65000	nM	20441173
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	65000	nM	20441173

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 NPC31657 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	24013
0.1-0.2	6096
0.2-0.3	659
0.3-0.4	87
0.4-0.5	20
0.5-0.6	12
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6735	Remote Similarity	NPC39250
0.6122	Remote Similarity	NPC230087

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC31657 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2105
0.1-0.2	6175
0.2-0.3	710
0.3-0.4	136
0.4-0.5	25
0.5-0.6	10
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	82140
ChEMBL	CHEMBL291627
ZINC

Physicochemical Properties

Molecular Weight:	83.05
ALogP:	-1.0437
MLogP:	1.46
XLogP:	1.104
# Rotatable Bonds:	0
Polar Surface Area:	47.91
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	6

Download Data

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