CodeJLW
Name3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
Synonyms
Identifier3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
FormulaC22 H29 N5 O5 S
Molecular Weight475.561
SMILESCc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(o3)C)C(C)(C)C
PubChem136165388
Formal Charge0
Total Atoms62
Total Chiral Atoms1
Total Bonds64
Total Aromatic Bonds11
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
6QZH A Protein Chemokine CCR7 Homo sapiens - HY-133073; Na - 2.1 2019-09-04 10.1016/j.cell.2019.07.028

A 2D representation of the interactions of JLW in 6QZH
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:V79 R:R:Y326 5.05 0 No Yes 9 9 2 1
R:R:F333 R:R:T82 7.78 1 Yes No 8 6 1 1
R:R:L337 R:R:T82 4.42 1 Yes No 6 6 2 1
R:R:T82 W:W:?1 4.21 1 No Yes 6 0 1 0
R:R:F86 R:R:L89 3.65 0 No No 5 7 2 2
R:R:D336 R:R:F86 21.5 1 No No 5 5 1 2
R:R:K332 R:R:L89 4.23 1 Yes No 7 7 1 2
R:R:T91 R:R:T93 4.71 1 No Yes 7 7 1 1
R:R:D94 R:R:T91 13.01 1 No No 8 7 1 1
R:R:T91 W:W:?1 14.33 1 No Yes 7 0 1 0
R:R:I150 R:R:T93 4.56 0 No Yes 8 7 2 1
R:R:D153 R:R:T93 7.23 0 No Yes 8 7 2 1
R:R:T93 W:W:?1 15.17 1 Yes Yes 7 0 1 0
R:R:D94 R:R:K332 8.3 1 No Yes 8 7 1 1
R:R:D94 W:W:?1 25.61 1 No Yes 8 0 1 0
R:R:L97 R:R:Y326 11.72 1 No Yes 7 9 1 1
R:R:L97 W:W:?1 7.91 1 No Yes 7 0 1 0
R:R:D153 R:R:R154 15.48 0 No No 8 9 2 1
R:R:A157 R:R:R154 5.53 0 No No 8 9 2 1
R:R:R154 W:W:?1 11.81 0 No Yes 9 0 1 0
R:R:I262 R:R:V264 7.68 0 Yes No 5 7 1 2
R:R:I262 W:W:?1 4.08 0 Yes Yes 5 0 1 0
R:R:F333 R:R:Y326 4.13 1 Yes Yes 8 9 1 1
R:R:Y326 W:W:?1 6.03 1 Yes Yes 9 0 1 0
I:I:?1 R:R:Y326 4.64 1 Yes Yes 0 9 2 1
R:R:D336 R:R:K332 11.06 1 No Yes 5 7 1 1
R:R:K332 W:W:?1 22.57 1 Yes Yes 7 0 1 0
R:R:F333 R:R:L337 7.31 1 Yes Yes 8 6 1 2
R:R:F333 W:W:?1 4.18 1 Yes Yes 8 0 1 0
R:R:D336 W:W:?1 4.66 1 No Yes 5 0 1 0
R:R:I262 R:R:V331 3.07 0 Yes No 5 5 1 2
R:R:A327 R:R:F333 2.77 0 No Yes 7 8 2 1
R:R:I262 R:R:R258 1.25 0 Yes No 5 6 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.96
Average Nodes In Shell24.00
Average Hubs In Shell8.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell28.00
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 Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.96
Average Nodes In Shell24.00
Average Hubs In Shell8.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell28.00

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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 🔍)