NPASS Natural Product

Natural Product: NPC328457

Natural Product ID:	NPC328457
Common Name:	Arg-Arg
IUPAC Name:	(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Synonyms:	Arg-Arg
Molecular Formula:	C12H26N8O3
Standard InCHIKey:	OMLWNBVRVJYMBQ-YUMQZZPRSA-N
Standard InCHI:	InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1
Canonical SMILES:	NC(=N)NCCC[C@@H](C(=O)O)N=C([C@H](CCCNC(=N)N)N)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	Collection Location	Collection Time	Reference
NPO30193	Mycoplasma genitalium	Species	Mycoplasmataceae	Bacteria				PMID[22817898]

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	1
Ki	1
MIC	3

Activity Type	# Activity
Individual Protein	1
Organism	4
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1237	Individual Protein	Oligopeptide transporter small intestine isoform	Homo sapiens	IC50	=	7310000	nM	16759105
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	1520000	nM	27209170
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1520000	nM	27209170
NPT2	Others	Unspecified		Ki	>	100000	nM	10.1016/S0960-894X(00)80059-1
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	>	1520000	nM	27209170
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	50	ug mouse-1	10.1016/S0960-894X(00)80059-1

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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 NPC328457 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	175
0.1-0.2	18741
0.2-0.3	9729
0.3-0.4	1582
0.4-0.5	410
0.5-0.6	182
0.6-0.7	54
0.7-0.8	10
0.8-0.85	2
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC470108
0.5632	Remote Similarity	NPC37681
0.5634	Remote Similarity	NPC137958
0.5634	Remote Similarity	NPC273330
0.5634	Remote Similarity	NPC319175

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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 NPC328457 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	79
0.1-0.2	2531
0.2-0.3	5000
0.3-0.4	1076
0.4-0.5	322
0.5-0.6	110
0.6-0.7	29
0.7-0.8	4
0.8-0.85	2
0.85-0.9	7
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5634	Remote Similarity	NPD8871	Approved
0.5634	Remote Similarity	NPD8872	Phase 3
0.5647	Remote Similarity	NPD9367	Discontinued
0.5652	Remote Similarity	NPD8867	Approved
0.5652	Remote Similarity	NPD8866	Approved

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Structure

CID328457 OpenBabel06191716202D 23 22 0 0 1 0 0 0 0 0999 V2000 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 1 0 0 0 8 4 1 1 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 3 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	151956
ChEMBL	CHEMBL296756
ZINC

Physicochemical Properties

Molecular Weight:	330.21
ALogP:	-3.4533
MLogP:	1.57
XLogP:	-3.146
# Rotatable Bonds:	18
Polar Surface Area:	219.71
# H-Bond Aceptor:	11
# H-Bond Donor:	9
# Rings:	0
# Heavy Atoms:	23

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