CodeVRJ
NameN-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
Synonyms
Identifier~{N}-~{tert}-butylsulfonyl-4-fluoranyl-2-[(3~{S},4~{R})-4-oxidanyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2~{H}-chromen-7-yl]benzamide
FormulaC26 H27 F N2 O5 S
Molecular Weight498.566
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F
PubChem129208412
Formal Charge0
Total Atoms62
Total Chiral Atoms2
Total Bonds65
Total Aromatic Bonds18
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
7K15 A Lipid Leukotriene BLT1 Homo sapiens MKD046 Na - 2.88 2021-02-17 10.1038/s41467-021-23149-1

A 2D representation of the interactions of VRJ in 7K15
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:L78 R:R:S18 6.01 0 No No 3 4 1 2
R:R:F275 R:R:L25 10.96 1 Yes No 6 7 1 2
R:R:C97 R:R:V67 3.42 1 Yes Yes 6 6 1 1
R:R:S100 R:R:V67 6.46 0 No Yes 8 6 2 1
R:R:F275 R:R:V67 3.93 1 Yes Yes 6 6 1 1
R:R:S278 R:R:V67 3.23 0 No Yes 9 6 2 1
L:L:?1 R:R:V67 3.51 1 Yes Yes 0 6 0 1
R:R:F74 R:R:T70 5.19 1 Yes No 6 6 1 2
R:R:C97 R:R:T70 3.38 1 Yes No 6 6 1 2
R:R:C93 R:R:F74 4.19 0 No Yes 5 6 2 1
R:R:F74 R:R:H94 9.05 1 Yes No 6 6 1 1
R:R:F275 R:R:F74 4.29 1 Yes Yes 6 6 1 1
L:L:?1 R:R:F74 15.79 1 Yes Yes 0 6 0 1
L:L:?1 R:R:L78 5.71 1 Yes No 0 3 0 1
R:R:H94 R:R:R156 29.34 1 No Yes 6 5 1 1
L:L:?1 R:R:H94 22.73 1 Yes No 0 6 0 1
L:L:?1 R:R:C97 7.48 1 Yes Yes 0 6 0 1
R:R:E185 R:R:M101 6.77 1 Yes No 5 7 2 2
R:R:M101 R:R:W234 11.63 1 No Yes 7 9 2 1
R:R:H238 R:R:M101 3.94 1 Yes No 8 7 2 2
R:R:R156 R:R:V152 3.92 1 Yes No 5 4 1 2
R:R:P170 R:R:R156 18.74 1 Yes Yes 4 5 1 1
L:L:?1 R:R:R156 12.17 1 Yes Yes 0 5 0 1
R:R:F169 R:R:P170 13 1 No Yes 3 4 1 1
L:L:?1 R:R:F169 5.02 1 Yes No 0 3 0 1
R:R:P170 R:R:Y172 8.34 1 Yes Yes 4 4 1 2
L:L:?1 R:R:P170 7.74 1 Yes Yes 0 4 0 1
R:R:E185 R:R:Y237 6.73 1 Yes Yes 5 6 2 1
R:R:E185 R:R:H238 3.69 1 Yes Yes 5 8 2 2
R:R:E185 R:R:N241 6.57 1 Yes Yes 5 6 2 2
R:R:F230 R:R:W234 21.05 1 Yes Yes 9 9 2 1
R:R:W234 R:R:Y237 6.75 1 Yes Yes 9 6 1 1
R:R:H238 R:R:W234 5.29 1 Yes Yes 8 9 2 1
R:R:A274 R:R:W234 5.19 1 No Yes 8 9 1 1
R:R:S277 R:R:W234 7.41 0 No Yes 9 9 2 1
L:L:?1 R:R:W234 8.05 1 Yes Yes 0 9 0 1
R:R:H238 R:R:Y237 8.71 1 Yes Yes 8 6 2 1
R:R:N241 R:R:Y237 11.63 1 Yes Yes 6 6 2 1
R:R:R267 R:R:Y237 3.09 1 Yes Yes 4 6 2 1
L:L:?1 R:R:Y237 4.84 1 Yes Yes 0 6 0 1
R:R:N241 R:R:R267 12.05 1 Yes Yes 6 4 2 2
R:R:I271 R:R:R267 3.76 0 No Yes 5 4 1 2
L:L:?1 R:R:N268 5.66 1 Yes No 0 4 0 1
L:L:?1 R:R:I271 15.14 1 Yes No 0 5 0 1
L:L:?1 R:R:A274 3.71 1 Yes No 0 8 0 1
L:L:?1 R:R:F275 9.33 1 Yes Yes 0 6 0 1
R:R:F169 R:R:R171 2.14 1 No No 3 4 1 2
R:R:C97 R:R:G98 1.96 1 Yes No 6 4 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.06
Average Nodes In Shell32.00
Average Hubs In Shell15.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell46.00
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 Links14.00
Average Number Of Links With An Hub8.00
Average Interaction Strength9.06
Average Nodes In Shell32.00
Average Hubs In Shell15.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell46.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)