Code6XQ
Name(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
Synonyms
Identifier(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
FormulaC38 H45 N3 O5
Molecular Weight623.781
SMILESCc1cccc(n1)N(CC(C)(C)C)C(=O)c2ccc(cc2N3CCC(CC3)c4cc5ccc(cc5o4)[C@@H](CC(=O)O)C6CC6)OC
PubChem133053953
Formal Charge0
Total Atoms91
Total Chiral Atoms1
Total Bonds96
Total Aromatic Bonds22
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
5KW2 A Lipid Free fatty acid FFA1 (GPR40) Homo sapiens - PubChem 133053953 - 2.76 2018-05-02 10.1038/s41467-017-01240-w

A 2D representation of the interactions of 6XQ in 5KW2
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:P40 R:R:T39 3.5 2 Yes No 7 7 1 2
R:R:P40 R:R:Y114 5.56 2 Yes Yes 7 6 1 1
R:R:P40 R:R:R118 5.76 2 Yes No 7 8 1 2
R:R:P40 R:R:S123 3.56 2 Yes Yes 7 8 1 1
R:R:P40 W:W:?1 5.47 2 Yes Yes 7 0 1 0
R:R:S123 R:R:V43 4.85 2 Yes No 8 7 1 2
R:R:A99 R:R:Y44 8.01 2 No Yes 6 7 1 1
R:R:L100 R:R:Y44 3.52 0 No Yes 8 7 2 1
R:R:S123 R:R:Y44 7.63 2 Yes Yes 8 7 1 1
R:R:V126 R:R:Y44 8.83 2 No Yes 5 7 1 1
R:R:Y44 W:W:?1 10.93 2 Yes Yes 7 0 1 0
R:R:G95 W:W:?1 5.69 0 No Yes 5 0 1 0
R:R:F96 R:R:I130 7.54 3 Yes No 6 6 2 1
R:R:A99 W:W:?1 5.24 2 No Yes 6 0 1 0
R:R:A102 W:W:?1 8.39 0 No Yes 6 0 1 0
R:R:L106 R:R:Y105 3.52 2 No Yes 7 7 1 2
R:R:L106 R:R:Y114 9.38 2 No Yes 7 6 1 1
R:R:L106 W:W:?1 3.69 2 No Yes 7 0 1 0
R:R:G107 R:R:Y114 4.35 0 No Yes 8 6 2 1
R:R:R118 R:R:Y114 10.29 2 No Yes 8 6 2 1
R:R:Y114 W:W:?1 7.02 2 Yes Yes 6 0 1 0
R:R:R119 R:R:Y122 8.23 0 No No 5 3 2 1
R:R:S123 W:W:?1 4 2 Yes Yes 8 0 1 0
R:R:V126 W:W:?1 8.93 2 No Yes 5 0 1 0
R:R:I130 W:W:?1 6.65 0 No Yes 6 0 1 0
R:R:L133 W:W:?1 3.69 0 No Yes 5 0 1 0
R:R:L193 W:W:?1 6.45 0 No Yes 4 0 1 0
R:R:P194 W:W:?1 14.21 0 No Yes 9 0 1 0
R:R:I197 W:W:?1 4.75 0 No Yes 6 0 1 0
R:R:A103 W:W:?1 3.15 0 No Yes 8 0 1 0
R:R:Y122 W:W:?1 3.12 0 No Yes 3 0 1 0
R:R:A129 W:W:?1 2.1 0 No Yes 3 0 1 0
R:R:A98 R:R:G95 1.95 0 No No 7 5 2 1
R:R:F117 W:W:?1 1.62 0 No Yes 4 0 1 0
StatisticsValue
Average Number Of Links18.00
Average Number Of Links With An Hub4.00
Average Interaction Strength5.84
Average Nodes In Shell28.00
Average Hubs In Shell7.00
Average Links In Shell34.00
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 Links18.00
Average Number Of Links With An Hub4.00
Average Interaction Strength5.84
Average Nodes In Shell28.00
Average Hubs In Shell7.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell32.00

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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 🔍)