CodeITD
Name(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
Synonyms
Identifier
FormulaC21 H34 N4 S2
Molecular Weight406.651
SMILES
PubChem25147749
Formal Charge0
Total Atoms61
Total Chiral Atoms0
Total Bonds64
Total Aromatic Bonds0
Networks7
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This ligand is also present in the following 7 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3ODU A Protein Chemokine CXCR4 Homo Sapiens IT1t - - 2.5 2010-10-27 doi.org/10.1126/science.1194396

A 2D representation of the interactions of ITD in 3ODU
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
L:L:?1 R:R:E32 5.01 1 Yes No 0 4 0 1
R:R:L91 R:R:Y45 4.69 1 Yes Yes 8 7 2 2
R:R:W94 R:R:Y45 9.65 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 1 Yes Yes 7 7 2 2
R:R:F87 R:R:L91 4.87 1 Yes Yes 7 8 2 2
R:R:F87 R:R:W94 4.01 1 Yes Yes 7 7 2 1
R:R:F292 R:R:F87 12.86 1 Yes Yes 7 7 2 2
R:R:L91 R:R:W94 4.56 1 Yes Yes 8 7 2 1
R:R:W94 R:R:Y116 5.79 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 6.01 1 Yes Yes 7 7 2 1
L:L:?1 R:R:W94 16.35 1 Yes Yes 0 7 0 1
R:R:D97 R:R:W102 5.58 0 No Yes 5 9 1 2
L:L:?1 R:R:D97 19.49 1 Yes No 0 5 0 1
R:R:N101 R:R:R183 4.82 0 No No 4 3 2 1
R:R:C109 R:R:W102 3.92 1 No Yes 9 9 2 2
R:R:C186 R:R:W102 16.98 1 No Yes 9 9 1 2
R:R:C109 R:R:C186 7.28 1 No No 9 9 2 1
R:R:D171 R:R:H113 7.56 1 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 11.28 1 Yes No 6 5 1 2
L:L:?1 R:R:H113 3.89 1 Yes Yes 0 6 0 1
R:R:L120 R:R:Y116 11.72 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 5.61 1 Yes Yes 5 6 1 1
L:L:?1 R:R:Y116 12.4 1 Yes Yes 0 6 0 1
R:R:D171 R:R:R188 8.34 1 No No 4 5 2 2
R:R:I185 R:R:R183 6.26 0 No No 3 3 2 1
L:L:?1 R:R:R183 6.43 1 Yes No 0 3 0 1
L:L:?1 R:R:C186 4.8 1 Yes No 0 9 0 1
R:R:D187 R:R:F189 4.78 0 No No 3 3 1 2
L:L:?1 R:R:D187 7.18 1 Yes No 0 3 0 1
R:R:E288 R:R:Y255 5.61 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 8.16 1 Yes Yes 5 7 1 2
L:L:?1 R:R:E288 11.02 1 Yes Yes 0 5 0 1
R:R:E32 R:R:R30 3.49 0 No No 4 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.62
Average Nodes In Shell25.00
Average Hubs In Shell11.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell29.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE6 A Protein Chemokine CXCR4 Homo Sapiens IT1t - - 3.2 2010-10-27 doi.org/10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE6
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:W94 R:R:Y45 8.68 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 6.19 1 Yes Yes 7 7 2 2
R:R:F87 R:R:Y116 5.16 1 Yes Yes 7 6 2 1
R:R:F292 R:R:F87 12.86 1 Yes Yes 7 7 2 2
R:R:W94 R:R:Y116 7.72 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 4.36 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 7.02 1 Yes Yes 7 7 2 1
L:L:?1 R:R:W94 22.38 1 Yes Yes 0 7 0 1
R:R:D97 R:R:W102 6.7 1 No Yes 5 9 1 2
R:R:D97 R:R:R183 5.96 1 No Yes 5 3 1 1
L:L:?1 R:R:D97 20.51 1 Yes No 0 5 0 1
R:R:N101 R:R:R183 3.62 0 No Yes 4 3 2 1
R:R:D171 R:R:H113 6.3 1 Yes Yes 4 6 2 1
R:R:A175 R:R:H113 8.78 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 5.64 1 Yes Yes 6 5 1 2
L:L:?1 R:R:H113 6.8 1 Yes Yes 0 6 0 1
R:R:L120 R:R:Y116 10.55 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 7.86 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 6.19 1 Yes Yes 7 6 2 1
L:L:?1 R:R:Y116 12.4 1 Yes Yes 0 6 0 1
R:R:D171 R:R:R188 10.72 1 Yes Yes 4 5 2 2
R:R:A180 R:R:I185 6.5 0 No No 1 3 2 1
R:R:I185 R:R:R183 10.02 1 No Yes 3 3 1 1
L:L:?1 R:R:R183 10.1 1 Yes Yes 0 3 0 1
L:L:?1 R:R:I185 4.31 1 Yes No 0 3 0 1
R:R:D187 R:R:F189 8.36 0 No No 3 3 1 2
L:L:?1 R:R:D187 4.1 1 Yes No 0 3 0 1
R:R:E288 R:R:Y255 12.35 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 9.33 1 Yes Yes 5 7 1 2
L:L:?1 R:R:E288 11.02 1 Yes Yes 0 5 0 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.45
Average Nodes In Shell21.00
Average Hubs In Shell13.00
Average Links In Shell30.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE8 A Protein Chemokine CXCR4 Homo Sapiens IT1t - - 3.1 2010-10-27 doi.org/10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE8
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:W94 R:R:Y45 8.68 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 5.16 1 Yes Yes 7 7 2 2
R:R:F87 R:R:W94 5.01 1 Yes Yes 7 7 2 1
R:R:F87 R:R:Y116 7.22 1 Yes Yes 7 6 2 1
R:R:F292 R:R:F87 16.08 1 Yes Yes 7 7 2 2
R:R:W94 R:R:Y116 5.79 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 8.02 1 Yes Yes 7 7 2 1
L:L:?1 R:R:W94 17.21 1 Yes Yes 0 7 0 1
R:R:D97 R:R:W102 6.7 1 No Yes 5 9 1 1
L:L:?1 R:R:D97 22.56 1 Yes No 0 5 0 1
R:R:F104 R:R:W102 11.02 0 No Yes 7 9 2 1
R:R:C109 R:R:W102 6.53 1 No Yes 9 9 2 1
R:R:V177 R:R:W102 8.58 1 Yes Yes 4 9 2 1
R:R:C186 R:R:W102 15.67 1 No Yes 9 9 2 1
L:L:?1 R:R:W102 5.16 1 Yes Yes 0 9 0 1
R:R:C109 R:R:V177 3.42 1 No Yes 9 4 2 2
R:R:C109 R:R:C186 7.28 1 No No 9 9 2 2
R:R:D171 R:R:H113 6.3 1 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 9.03 1 Yes No 6 5 1 2
L:L:?1 R:R:H113 5.83 1 Yes Yes 0 6 0 1
R:R:L120 R:R:Y116 8.21 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 7.86 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 4.13 1 Yes Yes 7 6 2 1
L:L:?1 R:R:Y116 10.63 1 Yes Yes 0 6 0 1
R:R:D171 R:R:R188 10.72 1 No No 4 5 2 2
R:R:E288 R:R:Y255 13.47 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 7 1 Yes Yes 5 7 1 2
L:L:?1 R:R:E288 17.02 1 Yes Yes 0 5 0 1
R:R:G105 R:R:W102 2.81 0 No Yes 8 9 2 1
StatisticsValue
Average Number Of Links6.00
Average Number Of Links With An Hub5.00
Average Interaction Strength13.07
Average Nodes In Shell20.00
Average Hubs In Shell11.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell29.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE9 A Protein Chemokine CXCR4 Homo Sapiens IT1t - - 3.1 2010-10-27 doi.org/10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE9
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:W94 R:R:Y45 14.47 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 1 Yes Yes 7 7 2 2
R:R:F87 R:R:Y116 8.25 1 No Yes 7 6 2 1
R:R:F292 R:R:F87 9.65 1 Yes No 7 7 2 2
R:R:W94 R:R:Y116 8.68 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 6.54 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 11.02 1 Yes Yes 7 7 2 1
L:L:?1 R:R:W94 23.24 1 Yes Yes 0 7 0 1
R:R:D97 R:R:W102 4.47 0 No Yes 5 9 1 2
L:L:?1 R:R:D97 27.69 1 Yes No 0 5 0 1
R:R:A175 R:R:H113 5.85 0 No No 4 6 2 1
R:R:H113 R:R:R188 7.9 1 No Yes 6 5 1 1
L:L:?1 R:R:H113 7.77 1 Yes No 0 6 0 1
R:R:L120 R:R:Y116 8.21 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 7.86 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 8.25 1 Yes Yes 7 6 2 1
L:L:?1 R:R:Y116 4.43 1 Yes Yes 0 6 0 1
R:R:D171 R:R:R188 4.76 0 No Yes 4 5 2 1
R:R:I185 R:R:R183 3.76 0 No Yes 3 3 2 1
L:L:?1 R:R:R183 5.51 1 Yes Yes 0 3 0 1
R:R:D187 R:R:F189 7.17 0 No No 3 3 1 2
L:L:?1 R:R:D187 4.1 1 Yes No 0 3 0 1
R:R:R188 R:R:Y190 13.38 1 Yes Yes 5 4 1 2
L:L:?1 R:R:R188 4.59 1 Yes Yes 0 5 0 1
R:R:E288 R:R:Y255 5.61 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 5.83 1 Yes Yes 5 7 1 2
L:L:?1 R:R:E288 12.02 1 Yes Yes 0 5 0 1
R:R:N101 R:R:R183 3.62 0 No Yes 4 3 2 1
R:R:D181 R:R:R183 1.19 0 No Yes 2 3 2 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.17
Average Nodes In Shell22.00
Average Hubs In Shell11.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00
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 Links8.18
Average Number Of Links With An Hub4.91
Average Interaction Strength10.43
Average Nodes In Shell23.55
Average Hubs In Shell12.09
Average Links In Shell33.91
Average Links Mediated by Hubs In Shell31.00

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 🔍)