CodeIA1
Name2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid
Synonyms
Identifier2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid
FormulaC32 H36 Cl N3 O5 S
Molecular Weight610.163
SMILESCc1cc(c2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(c(s3)CCC4CCCCC4)c5cc(c(cc5OC)Cl)OC)C
PubChem9852833
Formal Charge0
Total Atoms78
Total Chiral Atoms0
Total Bonds82
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
7XOV A Peptide Cholecystokinin CCKA Homo sapiens SR146131 - Gs/Beta1/Gamma2 3 2022-07-20 10.1038/s41421-022-00420-3

A 2D representation of the interactions of IA1 in 7XOV
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:C94 R:R:M121 4.86 0 No No 7 7 2 1
R:R:L99 R:R:N98 5.49 0 No Yes 6 7 2 1
R:R:N102 R:R:N98 4.09 0 No Yes 6 7 2 1
R:R:M121 R:R:N98 5.61 1 No Yes 7 7 1 1
L:L:?1 R:R:N98 8.72 1 Yes Yes 0 7 0 1
R:R:T118 R:R:Y176 8.74 1 No Yes 6 7 2 1
R:R:T118 R:R:Y179 24.97 1 No No 6 5 2 2
L:L:?1 R:R:M121 4.49 1 Yes No 0 7 0 1
R:R:G122 R:R:M173 3.49 1 No Yes 6 8 2 2
R:R:G122 R:R:Y176 5.79 1 No Yes 6 7 2 1
R:R:M173 R:R:Y176 8.38 1 Yes Yes 8 7 2 1
R:R:P175 R:R:Y176 4.17 1 No Yes 8 7 2 1
R:R:P175 R:R:W209 9.46 1 No Yes 8 8 2 2
R:R:Y176 R:R:Y179 25.81 1 Yes No 7 5 1 2
R:R:W209 R:R:Y176 3.86 1 Yes Yes 8 7 2 1
L:L:?1 R:R:Y176 8.68 1 Yes Yes 0 7 0 1
R:R:L182 R:R:R197 4.86 0 No Yes 5 4 2 1
R:R:M195 R:R:R197 4.96 0 No Yes 4 4 2 1
R:R:L199 R:R:R197 3.64 0 No Yes 4 4 2 1
L:L:?1 R:R:R197 6.43 1 Yes Yes 0 4 0 1
R:R:H210 R:R:W209 4.23 1 Yes Yes 6 8 2 2
R:R:H210 R:R:N333 3.83 1 Yes No 6 7 2 1
R:R:S359 R:R:W326 8.65 0 No Yes 7 8 1 2
R:R:I329 R:R:N333 5.66 0 No No 7 7 2 1
R:R:I329 R:R:I355 4.42 0 No No 7 6 2 2
R:R:I329 R:R:L356 5.71 0 No No 7 6 2 1
L:L:?1 R:R:N333 10.17 1 Yes No 0 7 0 1
R:R:L347 R:R:W335 6.83 0 No Yes 5 5 1 2
R:R:E344 R:R:R336 10.47 1 No No 1 4 1 1
L:L:?1 R:R:R336 36 1 Yes No 0 4 0 1
R:R:E344 R:R:T340 5.64 1 No No 1 2 1 2
L:L:?1 R:R:E344 3.51 1 Yes No 0 1 0 1
L:L:?1 R:R:L347 10.25 1 Yes No 0 5 0 1
R:R:I352 R:R:I355 4.42 1 No No 5 6 1 2
R:R:I352 R:R:L356 4.28 1 No No 5 6 1 1
L:L:?1 R:R:I352 16.62 1 Yes No 0 5 0 1
L:L:?1 R:R:L356 13.18 1 Yes No 0 6 0 1
L:L:?1 R:R:S359 4.77 1 Yes No 0 7 0 1
R:R:A332 R:R:L347 3.15 0 No No 5 5 2 1
R:R:P177 R:R:Y176 1.39 0 No Yes 6 7 2 1
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.17
Average Nodes In Shell32.00
Average Hubs In Shell9.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell30.00
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 Hub3.00
Average Interaction Strength11.17
Average Nodes In Shell32.00
Average Hubs In Shell9.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell30.00

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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 🔍)