NPASS Natural Product

Natural Product: NPC123746

Natural Product ID:	NPC123746
Common Name:	Kanamycin B
IUPAC Name:	(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
Synonyms:	Kantrex; Klebcil
Molecular Formula:	C18H37N5O10
Standard InCHIKey:	SKKLOUVUUNMCJE-FQSMHNGLSA-N
Standard InCHI:	InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
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
NPO896	Streptomyces kanamyceticus	Species	Streptomycetaceae	Bacteria				StreptomeDB*
NPO9026.2	Streptomyces tenebrarius h6	Subspecies	Pseudonocardiaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
EC50	2
IC50	8
Kd	8
MIC	162
Others	8
Potency	3

Activity Type	# Activity
Cell Line	1
Individual Protein	2
Organism	164
Others	9
Uncleic Acid	15

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT317	Uncleic Acid	Nucleic Acid		MIC	=	100000	nM	9457241
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	2950	nM	11814798
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	2900	nM	11814798
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	2750	nM	11814798
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	910	nM	11814798
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug/ml	2016726
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.25	ug/ml	2016726
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.5	ug/ml	2016726
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1	ug/ml	2016726
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug/ml	2016726
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	1	ug/ml	2016726
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	0.25	ug/ml	2016726
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	1	ug/ml	2016726
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	128	ug/ml	2016726
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	>	64	ug/ml	2016726
NPT2896	Individual Protein	Lysosomal phospholipase A1	Rattus norvegicus	IC50	=	110000	nM	2016726
NPT4383	Uncleic Acid	Ribosomal RNA A-site		Kd	=	1400	nM	11206440
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug/ml	2016724
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.25	ug/ml	2016724
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.5	ug/ml	2016724
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1	ug/ml	2016724
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	0.5	ug/ml	2016724
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	0.25	ug/ml	2016724
NPT2897	Organism	Citrobacter freundii	Citrobacter freundii	MIC	=	0.5	ug/ml	2016724
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	0.25	ug/ml	2016724
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	1	ug/ml	2016724
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug/ml	2016724
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	1	ug/ml	2016724
NPT4384	Organism	Staphylococcus faecalis	Staphylococcus faecalis	MIC	=	16	ug/ml	2016724
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32	ug/ml	2016724
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Kd	=	150000	nM	15808490
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	16190754
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	16190754
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2	ug/ml	16190754
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1	ug/ml	16190754
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	18539361
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.562	ug/ml	18539361
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.562	ug/ml	18539361
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	3.125	ug/ml	18539361
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.125	ug/ml	18539361
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.125	ug/ml	18539361
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	18313801
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.562	ug/ml	18313801
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	3.125	ug/ml	18313801
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.125	ug/ml	18313801
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	60	nM	19445516
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	IC50	=	0.39	ug/ml	19423200
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	1.562	ug/ml	19423200
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	=	3.125	ug/ml	19423200
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC50	=	3.125	ug/ml	19423200
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	19836235
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.562	ug/ml	19836235
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.562	ug/ml	19836235
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	3.125	ug/ml	19836235
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.125	ug/ml	19836235
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.125	ug/ml	19836235
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1.56	ug/ml	19664929
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	19664929
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.13	ug/ml	19664929
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	3.13	ug/ml	19664929
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.125	ug/ml	20153183
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	20153183
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.125	ug/ml	20153183
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	20153183
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	20594840
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.125	ug/ml	20594840
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	3.125	ug/ml	20594840
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.125	ug/ml	20594840
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.562	ug/ml	20594840
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.562	ug/ml	20594840
NPT317	Uncleic Acid	Nucleic Acid		EC50	=	300	nM	19946275
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	8	%	19946275
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	25	%	19946275
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	10	%	19946275
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	69.6	%	19946275
NPT317	Uncleic Acid	Nucleic Acid		Activity	=	0.27	/s	19946275
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64	ug/ml	20145089
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1	ug/ml	20145089
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	21177112
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1	ug/ml	21177112
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	21177112
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	0.25	ug/ml	21177112
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	32	ug/ml	21177112
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	128	ug/ml	21177112
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	16	ug/ml	21177112
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64	ug/ml	21177112
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	64	ug/ml	21177112
NPT2	Others	Unspecified		MIC	>	128	ug/ml	21177112
NPT2	Others	Unspecified		MIC	=	64	ug/ml	21177112
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.125	ug/ml	21742506
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	3.125	ug/ml	21742506
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	21742506
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	21742506
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.13	ug/ml	21752655
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	3.13	ug/ml	21752655
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1.56	ug/ml	21752655
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	21752655
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	21872479
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	21872479
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.39	ug/ml	21872479
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug/ml	21872479
NPT317	Uncleic Acid	Nucleic Acid		Kd	=	6000	nM	22257890
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	3.13	ug/ml	22721711
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug/ml	22721711
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.56	ug/ml	22721711
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	22721711
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug/ml	23731945
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	23731945
NPT2	Others	Unspecified		MIC	=	0.39	ug/ml	23731945
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	23731945
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	24144854
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.13	ug/ml	24144854
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	24144854
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	=	1.56	ug/ml	24144854
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	=	139600	nM	24332628
NPT4385	Individual Protein	3-oxoacyl-[acyl-carrier-protein] synthase 3	Escherichia coli	IC50	=	6300	nM	24332628
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	3.13	ug/ml	24332628
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	3.13	ug/ml	24332628
NPT2	Others	Unspecified		MIC	=	1.56	ug/ml	24332628
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	24332628
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.56	ug/ml	24332628
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug/ml	24561667
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	=	0.39	ug/ml	24561667
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	24561667
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	24561667
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15089	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10682.2	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug/ml	107311
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	125	ug/ml	107311
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	107311
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	125	ug/ml	107311
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32	ug/ml	107311
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	2	ug/ml	107311
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	125	ug/ml	107311
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	0.25	ug/ml	107311
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	=	0.5	ug/ml	107311
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	=	32	ug/ml	107311
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	63	ug/ml	107311
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32	ug/ml	107311
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	125	ug/ml	107311
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	=	0.39	ug/ml	24607998
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	24607998
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	24607998
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	24607998
NPT1276	Organism	Gibberella zeae	Gibberella zeae	MIC	>	250	ug/ml	25110571
NPT3145	Organism	Bacillus subtilis subsp. spizizenii ATCC 6633	Bacillus subtilis subsp. spizizenii ATCC 6633	MIC	=	0.39	ug/ml	10.1039/C4MD00238E
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	10.1039/C4MD00238E
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug/ml	10.1039/C4MD00238E
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	3.13	ug/ml	10.1039/C4MD00238E
NPT2	Others	Unspecified		IC50	=	6300	nM	10.1039/C4MD00238E
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	4	ug/ml	26592740
NPT2913	Organism	Listeria monocytogenes ATCC 19115	Listeria monocytogenes ATCC 19115	MIC	<=	0.25	ug/ml	26592740
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	26592740
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	<=	0.25	ug/ml	26592740
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	<=	0.25	ug/ml	26592740
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	26592740
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	26592740
NPT1277	Organism	Staphylococcus epidermidis ATCC 12228	Staphylococcus epidermidis ATCC 12228	MIC	=	0.5	ug/ml	26592740
NPT1605	Organism	Enterococcus	Enterococcus	MIC	>	128	ug/ml	26592740
NPT2	Others	Unspecified		MIC	=	4	ug/ml	26592740
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	0.5	ug/ml	26592740
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2	ug/ml	26592740
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	4	ug/ml	26592740
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	16	ug/ml	26592740
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	2	ug/ml	26592740
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	125	ug/ml	26592740
NPT925	Organism	Emericella nidulans	Emericella nidulans	MIC	>	125	ug/ml	26592740
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	5	%	26592740
NPT2913	Organism	Listeria monocytogenes ATCC 19115	Listeria monocytogenes ATCC 19115	Ratio	=	4		26592740

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 NPC123746 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	113
0.1-0.2	5294
0.2-0.3	17316
0.3-0.4	6282
0.4-0.5	1517
0.5-0.6	290
0.6-0.7	42
0.7-0.8	19
0.8-0.85	0
0.85-0.9	4
0.9-0.95	5
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC314007
1.0	High Similarity	NPC477060
1.0	High Similarity	NPC314408
1.0	High Similarity	NPC43850
0.9759	High Similarity	NPC176381
0.9759	High Similarity	NPC195969
0.9518	High Similarity	NPC214376
0.9419	High Similarity	NPC315334
0.9398	High Similarity	NPC313552
0.9383	High Similarity	NPC263058
0.9259	High Similarity	NPC315969
0.9205	High Similarity	NPC330590
0.8804	High Similarity	NPC315036
0.878	High Similarity	NPC318258
0.8602	High Similarity	NPC56298
0.8602	High Similarity	NPC471628
0.7778	Intermediate Similarity	NPC221148
0.767	Intermediate Similarity	NPC57436
0.767	Intermediate Similarity	NPC121479
0.7609	Intermediate Similarity	NPC470282
0.7586	Intermediate Similarity	NPC316807
0.7531	Intermediate Similarity	NPC291650
0.7531	Intermediate Similarity	NPC322801
0.7531	Intermediate Similarity	NPC129100
0.75	Intermediate Similarity	NPC70574
0.75	Intermediate Similarity	NPC306838
0.7453	Intermediate Similarity	NPC241597
0.7386	Intermediate Similarity	NPC98750
0.7333	Intermediate Similarity	NPC271772
0.7333	Intermediate Similarity	NPC36927
0.7113	Intermediate Similarity	NPC328646
0.7111	Intermediate Similarity	NPC83248
0.7111	Intermediate Similarity	NPC100204
0.7065	Intermediate Similarity	NPC165119
0.7033	Intermediate Similarity	NPC471420
0.693	Remote Similarity	NPC94319
0.6915	Remote Similarity	NPC253975
0.6915	Remote Similarity	NPC192025
0.6915	Remote Similarity	NPC125253
0.6842	Remote Similarity	NPC83839
0.6813	Remote Similarity	NPC150557
0.6804	Remote Similarity	NPC470284
0.6667	Remote Similarity	NPC327753
0.6667	Remote Similarity	NPC327486
0.6667	Remote Similarity	NPC223174
0.6574	Remote Similarity	NPC317534
0.6471	Remote Similarity	NPC470283
0.6436	Remote Similarity	NPC208537
0.6436	Remote Similarity	NPC270005
0.6404	Remote Similarity	NPC313813
0.6356	Remote Similarity	NPC20035
0.6344	Remote Similarity	NPC314772
0.6344	Remote Similarity	NPC314968
0.6265	Remote Similarity	NPC317023
0.6262	Remote Similarity	NPC188453
0.6262	Remote Similarity	NPC42320
0.6224	Remote Similarity	NPC476523
0.6145	Remote Similarity	NPC472025
0.6129	Remote Similarity	NPC244539
0.6126	Remote Similarity	NPC59589
0.6071	Remote Similarity	NPC290179
0.6071	Remote Similarity	NPC34877
0.6064	Remote Similarity	NPC313762
0.6049	Remote Similarity	NPC242073
0.6049	Remote Similarity	NPC269166
0.6049	Remote Similarity	NPC165198
0.6049	Remote Similarity	NPC107914
0.6049	Remote Similarity	NPC246558
0.6049	Remote Similarity	NPC89145
0.6049	Remote Similarity	NPC67660
0.6049	Remote Similarity	NPC145112
0.6049	Remote Similarity	NPC58629
0.6049	Remote Similarity	NPC157514
0.6	Remote Similarity	NPC314413
0.6	Remote Similarity	NPC239705
0.6	Remote Similarity	NPC314306
0.6	Remote Similarity	NPC314398
0.5984	Remote Similarity	NPC68327
0.5976	Remote Similarity	NPC303727
0.5946	Remote Similarity	NPC92874
0.5946	Remote Similarity	NPC62845
0.5946	Remote Similarity	NPC166242
0.5946	Remote Similarity	NPC189854
0.5946	Remote Similarity	NPC322449
0.593	Remote Similarity	NPC477753
0.593	Remote Similarity	NPC477755
0.593	Remote Similarity	NPC477757
0.593	Remote Similarity	NPC477762
0.593	Remote Similarity	NPC477750
0.593	Remote Similarity	NPC477763
0.5909	Remote Similarity	NPC6848
0.5893	Remote Similarity	NPC325900
0.5893	Remote Similarity	NPC10897
0.587	Remote Similarity	NPC476694
0.587	Remote Similarity	NPC476695
0.587	Remote Similarity	NPC476696
0.5862	Remote Similarity	NPC17455
0.5843	Remote Similarity	NPC315980
0.582	Remote Similarity	NPC139857
0.581	Remote Similarity	NPC61894
0.581	Remote Similarity	NPC475603
0.5806	Remote Similarity	NPC474468
0.5802	Remote Similarity	NPC326533
0.5752	Remote Similarity	NPC475918
0.5726	Remote Similarity	NPC75839
0.5714	Remote Similarity	NPC471418
0.5682	Remote Similarity	NPC218150
0.5682	Remote Similarity	NPC22774
0.5682	Remote Similarity	NPC69669
0.5682	Remote Similarity	NPC2432
0.5682	Remote Similarity	NPC306462
0.5682	Remote Similarity	NPC150680
0.5667	Remote Similarity	NPC471760
0.5667	Remote Similarity	NPC12040
0.5667	Remote Similarity	NPC471761
0.5667	Remote Similarity	NPC190418
0.5667	Remote Similarity	NPC76881
0.5663	Remote Similarity	NPC323361
0.5663	Remote Similarity	NPC130683
0.5652	Remote Similarity	NPC67099
0.5652	Remote Similarity	NPC268922
0.5652	Remote Similarity	NPC250619
0.5647	Remote Similarity	NPC148424
0.5647	Remote Similarity	NPC8979
0.5632	Remote Similarity	NPC143326
0.561	Remote Similarity	NPC233726
0.561	Remote Similarity	NPC23134
0.561	Remote Similarity	NPC124963
0.5604	Remote Similarity	NPC477752
0.5604	Remote Similarity	NPC477756
0.5604	Remote Similarity	NPC477764
0.5604	Remote Similarity	NPC477751

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC123746 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	77
0.1-0.2	3131
0.2-0.3	4635
0.3-0.4	976
0.4-0.5	202
0.5-0.6	70
0.6-0.7	30
0.7-0.8	18
0.8-0.85	1
0.85-0.9	5
0.9-0.95	3
0.95-1	13

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3203	Approved
1.0	High Similarity	NPD3209	Approved
1.0	High Similarity	NPD3201	Approved
1.0	High Similarity	NPD3208	Approved
1.0	High Similarity	NPD3207	Approved
1.0	High Similarity	NPD3202	Approved
0.9877	High Similarity	NPD3200	Clinical (unspecified phase)
0.9759	High Similarity	NPD5797	Approved
0.9759	High Similarity	NPD5796	Clinical (unspecified phase)
0.9759	High Similarity	NPD5798	Approved
0.9759	High Similarity	NPD5794	Approved
0.9759	High Similarity	NPD5795	Approved
0.9518	High Similarity	NPD2698	Approved
0.9205	High Similarity	NPD5381	Approved
0.9205	High Similarity	NPD5377	Approved
0.9205	High Similarity	NPD5378	Approved
0.8791	High Similarity	NPD4282	Approved
0.8602	High Similarity	NPD4836	Approved
0.8602	High Similarity	NPD4837	Approved
0.8602	High Similarity	NPD4838	Approved
0.8602	High Similarity	NPD4835	Approved
0.8351	Intermediate Similarity	NPD5376	Approved
0.7778	Intermediate Similarity	NPD1449	Approved
0.7778	Intermediate Similarity	NPD1450	Approved
0.767	Intermediate Similarity	NPD4833	Approved
0.767	Intermediate Similarity	NPD35	Approved
0.7531	Intermediate Similarity	NPD9031	Approved
0.7531	Intermediate Similarity	NPD9033	Approved
0.7531	Intermediate Similarity	NPD9030	Approved
0.7531	Intermediate Similarity	NPD9032	Approved
0.7453	Intermediate Similarity	NPD3731	Phase 3
0.7429	Intermediate Similarity	NPD2690	Discontinued
0.7353	Intermediate Similarity	NPD2700	Approved
0.7347	Intermediate Similarity	NPD6428	Approved
0.7315	Intermediate Similarity	NPD4830	Approved
0.7315	Intermediate Similarity	NPD4831	Approved
0.7315	Intermediate Similarity	NPD4832	Approved
0.7209	Intermediate Similarity	NPD67	Phase 2
0.7209	Intermediate Similarity	NPD9034	Approved
0.708	Intermediate Similarity	NPD6436	Phase 3
0.693	Remote Similarity	NPD4828	Approved
0.693	Remote Similarity	NPD4826	Approved
0.693	Remote Similarity	NPD4827	Approved
0.6923	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD3204	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD3716	Discontinued
0.6667	Remote Similarity	NPD9445	Approved
0.6606	Remote Similarity	NPD6941	Approved
0.6602	Remote Similarity	NPD881	Approved
0.6355	Remote Similarity	NPD7140	Approved
0.6355	Remote Similarity	NPD7139	Approved
0.6355	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD9435	Approved
0.6344	Remote Similarity	NPD9434	Approved
0.625	Remote Similarity	NPD8087	Discontinued
0.6214	Remote Similarity	NPD1446	Phase 3
0.6214	Remote Similarity	NPD1447	Phase 3
0.62	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD6123	Approved
0.6075	Remote Similarity	NPD2255	Approved
0.605	Remote Similarity	NPD8345	Approved
0.605	Remote Similarity	NPD8346	Approved
0.605	Remote Similarity	NPD8347	Approved
0.6049	Remote Similarity	NPD893	Approved
0.6049	Remote Similarity	NPD892	Phase 3
0.6049	Remote Similarity	NPD891	Phase 3
0.6049	Remote Similarity	NPD890	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD888	Phase 3
0.6	Remote Similarity	NPD6430	Approved
0.6	Remote Similarity	NPD6429	Approved
0.5926	Remote Similarity	NPD2269	Approved
0.5895	Remote Similarity	NPD372	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD591	Approved
0.5854	Remote Similarity	NPD577	Phase 3
0.5842	Remote Similarity	NPD394	Phase 3
0.5841	Remote Similarity	NPD8307	Discontinued
0.5802	Remote Similarity	NPD905	Approved
0.5802	Remote Similarity	NPD904	Phase 3
0.5789	Remote Similarity	NPD8174	Phase 2
0.5745	Remote Similarity	NPD389	Phase 3
0.5743	Remote Similarity	NPD361	Discontinued
0.5702	Remote Similarity	NPD8140	Approved
0.5682	Remote Similarity	NPD9027	Phase 3
0.5682	Remote Similarity	NPD9026	Phase 2
0.5682	Remote Similarity	NPD9028	Phase 2
0.5682	Remote Similarity	NPD9029	Phase 3
0.5663	Remote Similarity	NPD894	Approved
0.5663	Remote Similarity	NPD889	Approved
0.5663	Remote Similarity	NPD887	Approved
0.5663	Remote Similarity	NPD895	Approved

Structure

CID123746 OpenBabel06191715482D 33 35 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 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 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 6 0 0 0 5 16 1 0 0 0 0 5 21 1 6 0 0 0 6 2 1 6 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 3 1 6 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 6 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 1 0 0 0 10 25 1 1 0 0 0 11 12 1 0 0 0 0 11 26 1 1 0 0 0 12 27 1 6 0 0 0 13 18 1 0 0 0 0 13 28 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 6 0 0 0 15 32 1 1 0 0 0 16 33 1 1 0 0 0 17 30 1 0 0 0 0 17 32 1 1 0 0 0 18 31 1 0 0 0 0 18 33 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	439318
ChEMBL	CHEMBL176
ZINC

Physicochemical Properties

Molecular Weight:	483.25
ALogP:	-7.7833
MLogP:	1.79
XLogP:	-5.553
# Rotatable Bonds:	17
Polar Surface Area:	288.4
# H-Bond Aceptor:	15
# H-Bond Donor:	11
# Rings:	3
# Heavy Atoms:	33

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Similar NPs/Drugs