Code1KD
NameIbutamoren
Synonyms
  • Ibutamoren mesylate
  • 2-amino-n-(3-(benzyloxy)-1-(1-methanesulfonyl-1,2-dihydrospiro(indole-3,4'-piperidin)-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide
  • 2-amino-n-((r)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide
  • Ibutamoren
Identifier2-azanyl-2-methyl-~{N}-[(2~{R})-1-(1-methylsulfonylspiro[2~{H}-indole-3,4'-piperidine]-1'-yl)-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]propanamide
FormulaC27 H36 N4 O5 S
Molecular Weight528.664
SMILESCC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N
PubChem178024
Formal Charge0
Total Atoms73
Total Chiral Atoms1
Total Bonds76
Total Aromatic Bonds12
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
7NA8 A Peptide Ghrelin Ghrelin Homo sapiens PubChem 178024 - Gi1/Beta1/Gamma2 2.7 2021-12-15 10.1038/s41467-021-26735-5

A 2D representation of the interactions of 1KD in 7NA8
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:P39 R:R:Q302 4.74 0 No No 4 3 2 1
R:R:L103 R:R:L43 5.54 0 No Yes 4 5 1 2
R:R:D99 R:R:F119 10.75 2 Yes No 6 4 1 2
R:R:D99 R:R:F309 10.75 2 Yes No 6 5 1 2
R:R:D99 R:R:Y313 3.45 2 Yes Yes 6 7 1 2
L:L:?1 R:R:D99 3.94 2 Yes Yes 0 6 0 1
R:R:R102 R:R:W109 4 0 No No 5 7 1 2
L:L:?1 R:R:R102 17.65 2 Yes No 0 5 0 1
R:R:F309 R:R:L103 9.74 2 No No 5 4 2 1
L:L:?1 R:R:L103 6.43 2 Yes No 0 4 0 1
R:R:F119 R:R:Q120 9.37 0 No Yes 4 4 2 1
R:R:I178 R:R:Q120 4.12 2 Yes Yes 4 4 2 1
R:R:Q120 R:R:V182 11.46 2 Yes No 4 4 1 2
L:L:?1 R:R:Q120 17.01 2 Yes Yes 0 4 0 1
L:L:?1 R:R:S123 3.49 2 Yes No 0 6 0 1
R:R:E124 R:R:Y128 17.96 2 No No 4 6 1 2
R:R:E124 R:R:R283 13.96 2 No Yes 4 6 1 1
L:L:?1 R:R:E124 7.7 2 Yes No 0 4 0 1
R:R:S217 R:R:Y128 3.82 0 No No 6 6 2 2
R:R:M213 R:R:P177 6.71 0 Yes No 5 7 1 2
R:R:I178 R:R:L181 4.28 2 Yes No 4 4 2 2
R:R:I178 R:R:V182 4.61 2 Yes No 4 4 2 2
R:R:L181 R:R:M213 5.65 0 No Yes 4 5 2 1
R:R:M213 R:R:V216 6.09 0 Yes No 5 5 1 2
L:L:?1 R:R:M213 4.11 2 Yes Yes 0 5 0 1
R:R:R283 R:R:S217 3.95 2 Yes No 6 6 1 2
R:R:F279 R:R:R283 12.83 2 Yes Yes 6 6 2 1
R:R:F279 R:R:S308 3.96 2 Yes No 6 7 2 2
R:R:G282 R:R:N305 5.09 0 No Yes 4 4 2 1
L:L:?1 R:R:R283 19.06 2 Yes Yes 0 6 0 1
R:R:F286 R:R:F290 3.22 2 Yes No 4 1 1 2
R:R:F286 R:R:N305 4.83 2 Yes Yes 4 4 1 1
L:L:?1 R:R:F286 16.28 2 Yes Yes 0 4 0 1
L:L:?1 R:R:Q302 3.09 2 Yes No 0 3 0 1
R:R:N305 R:R:S308 5.96 2 Yes No 4 7 1 2
L:L:?1 R:R:N305 11.97 2 Yes Yes 0 4 0 1
R:R:F309 R:R:Y313 10.32 2 No Yes 5 7 2 2
R:R:L209 R:R:M213 2.83 0 No Yes 4 5 2 1
R:R:F286 R:R:S301 2.64 2 Yes No 4 4 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.07
Average Nodes In Shell31.00
Average Hubs In Shell11.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00
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 Hub6.00
Average Interaction Strength10.07
Average Nodes In Shell31.00
Average Hubs In Shell11.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00

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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 🔍)