NPASS Natural Product

Natural Product: NPC105488

Natural Product ID:	NPC105488
Common Name:	Cycloserine
IUPAC Name:	(4R)-4-amino-1,2-oxazolidin-3-one
Synonyms:	Cycloserine; Seromycin
Molecular Formula:	C3H6N2O2
Standard InCHIKey:	DYDCUQKUCUHJBH-UWTATZPHSA-N
Standard InCHI:	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
Canonical SMILES:	N[C@@H]1CON=C1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13952	Streptomyces lavendulae	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO13952.10	Streptomyces lavendulae var. trehalostaticus 2882	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO13952.4	Streptomyces lavendulae atcc 11924	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO13952.5	Streptomyces lavendulae atcc 25233	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO3225	Streptomyces garyphalus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO3225.1	Streptomyces garyphalus n. sp.	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

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Biological Activity

Activity Type	# Activity
AC50	8
EC50	6
ED50	6
IC50	13
Ki	4
MIC	84
Others	71
Potency	42

Activity Type	# Activity
Cell Line	2
Individual Protein	55
Organism	142
Others	33
Protein Complex	1
Protein-Protein Interaction	1

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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	=	4400000	nM	21955456
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	2	ug/ml	3086556
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		13332.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		33488.9	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	12589.25	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	10000	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set

Showing 1 to 10 of 191 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 NPC105488 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	7476
0.1-0.2	20449
0.2-0.3	2194
0.3-0.4	497
0.4-0.5	221
0.5-0.6	46
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
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
0.5641	Remote Similarity	NPC262962
0.5652	Remote Similarity	NPC25237
0.5769	Remote Similarity	NPC153370
0.5833	Remote Similarity	NPC226265
0.5833	Remote Similarity	NPC219143

Showing 1 to 5 of 11 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 NPC105488 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	510
0.1-0.2	6788
0.2-0.3	1310
0.3-0.4	408
0.4-0.5	121
0.5-0.6	21
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5769	Remote Similarity	NPD8614	Approved
0.5833	Remote Similarity	NPD8217	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8216	Approved
0.623	Remote Similarity	NPD8842	Clinical (unspecified phase)
1.0	High Similarity	NPD8198	Approved

Showing 1 to 5 of 6 entries

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Structure

External Identifiers

PubChem CID	6234;51670069
ChEMBL	CHEMBL771
ZINC

Physicochemical Properties

Molecular Weight:	102.04
ALogP:	-1.1311
MLogP:	1.35
XLogP:	-0.024
# Rotatable Bonds:	2
Polar Surface Area:	67.84
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	7

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