CodeNVK
Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
Synonyms
Identifier1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
FormulaC17 H13 N5 O2
Molecular Weight319.317
SMILESCc1nc2ccc(cc2o1)NC(=O)Nc3ccnc4c3nccc4
PubChem6604926
Formal Charge0
Total Atoms37
Total Chiral Atoms0
Total Bonds40
Total Aromatic Bonds21
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6TQ7 A Peptide Orexin OX1 Homo sapiens SB-334867 - - 2.66 2020-01-01 10.1021/acs.jmedchem.9b01787

A 2D representation of the interactions of NVK in 6TQ7
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:S103 R:R:Y348 11.45 1 No Yes 7 7 2 2
L:L:?2 R:R:S103 4.18 1 Yes No 0 7 1 2
R:R:M183 R:R:P123 8.39 0 No No 4 6 2 1
L:L:?1 R:R:P123 11.89 1 Yes No 0 6 0 1
R:R:Q126 R:R:Y348 6.76 1 No Yes 8 7 1 2
L:L:?1 R:R:Q126 10.38 1 Yes No 0 8 0 1
L:L:?2 R:R:Q126 10.38 1 Yes No 0 8 1 1
R:R:A127 R:R:M176 6.44 0 No Yes 6 8 1 2
L:L:?1 R:R:A127 6.14 1 Yes No 0 6 0 1
L:L:?2 R:R:V130 5.81 1 Yes No 0 7 1 2
R:R:E204 R:R:Q179 7.65 1 Yes No 5 7 2 1
R:R:Q179 R:R:Y215 9.02 0 No Yes 7 7 1 2
L:L:?1 R:R:Q179 8.89 1 Yes No 0 7 0 1
L:L:?2 R:R:T223 4.92 1 Yes No 0 6 1 2
L:L:?2 R:R:Y311 4.57 1 Yes Yes 0 8 1 2
L:L:?2 R:R:I314 10.33 1 Yes No 0 7 1 2
L:L:?2 R:R:S315 7.52 1 Yes No 0 7 1 2
L:L:?2 R:R:N318 3.82 1 Yes No 0 7 1 2
L:L:?2 R:R:H344 17.18 1 Yes No 0 7 1 2
L:L:?2 R:R:Y348 5.88 1 Yes Yes 0 7 1 2
L:L:?1 L:L:?2 36.91 1 Yes Yes 0 0 0 1
R:R:I122 R:R:P123 3.39 0 Yes No 6 6 2 1
StatisticsValue
Average Number Of Links5.00
Average Number Of Links With An Hub1.00
Average Interaction Strength14.84
Average Nodes In Shell20.00
Average Hubs In Shell8.00
Average Links In Shell22.00
Average Links Mediated by Hubs In Shell21.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of NVK in 6TQ7
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:L100 R:R:Y53 4.69 1 Yes Yes 8 7 2 2
R:R:S103 R:R:Y53 6.36 1 No Yes 7 7 1 2
R:R:D107 R:R:Y53 4.6 0 No Yes 6 7 2 2
R:R:Y348 R:R:Y53 3.97 1 Yes Yes 7 7 1 2
R:R:C99 R:R:Y348 4.03 0 No Yes 8 7 2 1
R:R:L100 R:R:Y348 12.89 1 Yes Yes 8 7 2 1
R:R:S103 R:R:Y348 11.45 1 No Yes 7 7 1 1
L:L:?2 R:R:S103 4.18 1 Yes No 0 7 0 1
R:R:D107 R:R:H344 11.35 0 No No 6 7 2 1
L:L:?1 R:R:P123 11.89 1 Yes No 0 6 1 2
R:R:Q126 R:R:Y348 6.76 1 No Yes 8 7 1 1
L:L:?1 R:R:Q126 10.38 1 Yes No 0 8 1 1
L:L:?2 R:R:Q126 10.38 1 Yes No 0 8 0 1
L:L:?1 R:R:A127 6.14 1 Yes No 0 6 1 2
L:L:?2 R:R:V130 5.81 1 Yes No 0 7 0 1
L:L:?1 R:R:Q179 8.89 1 Yes No 0 7 1 2
R:R:H216 R:R:N318 10.2 1 Yes No 6 7 2 1
R:R:H216 R:R:R322 18.05 1 Yes Yes 6 6 2 2
L:L:?2 R:R:T223 4.92 1 Yes No 0 6 0 1
R:R:S315 R:R:Y224 7.63 0 No Yes 7 8 1 2
R:R:F307 R:R:Y311 21.66 1 Yes Yes 9 8 2 1
R:R:F307 R:R:N350 6.04 1 Yes Yes 9 9 2 2
R:R:V347 R:R:Y311 8.83 0 No Yes 7 8 2 1
R:R:N350 R:R:Y311 5.81 1 Yes Yes 9 8 2 1
L:L:?2 R:R:Y311 4.57 1 Yes Yes 0 8 0 1
R:R:I314 R:R:S343 4.64 0 No No 7 6 1 2
L:L:?2 R:R:I314 10.33 1 Yes No 0 7 0 1
L:L:?2 R:R:S315 7.52 1 Yes No 0 7 0 1
R:R:N318 R:R:R322 4.82 1 No Yes 7 6 1 2
L:L:?2 R:R:N318 3.82 1 Yes No 0 7 0 1
L:L:?2 R:R:H344 17.18 1 Yes No 0 7 0 1
L:L:?2 R:R:Y348 5.88 1 Yes Yes 0 7 0 1
L:L:?1 L:L:?2 36.91 1 Yes Yes 0 0 1 0
R:R:T223 R:R:V222 3.17 0 No No 6 5 1 2
R:R:A95 R:R:Y348 2.67 0 No Yes 8 7 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub3.00
Average Interaction Strength10.14
Average Nodes In Shell28.00
Average Hubs In Shell11.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell32.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.49
Average Nodes In Shell24.00
Average Hubs In Shell9.50
Average Links In Shell28.50
Average Links Mediated by Hubs In Shell26.50

missing image


Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)