CodeKBY
NameN-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
Synonyms
Identifier2-[[(3~{R})-4-(4-~{tert}-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]phenyl]carbonylamino]butanoyl]amino]ethanoic acid
FormulaC34 H43 N3 O7 S2
Molecular Weight669.851
SMILESCC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC
PubChem138454256
Formal Charge0
Total Atoms89
Total Chiral Atoms1
Total Bonds91
Total Aromatic Bonds18
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
6N48 A Amine Adrenergic Beta2 Homo sapiens BI167107 PubChem 138454256 - 3.2 2019-06-26 10.1126/science.aaw8981

A 2D representation of the interactions of KBY in 6N48
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:F133 R:R:V129 5.24 2 Yes No 5 6 1 1
R:R:V129 W:W:?1 5.37 2 No Yes 6 0 1 0
R:R:D130 R:R:Y141 11.49 0 No Yes 8 7 2 1
R:R:F133 R:R:Y132 6.19 2 Yes Yes 5 8 1 2
R:R:F133 R:R:Y141 11.35 2 Yes Yes 5 7 1 1
R:R:F133 W:W:?1 16.46 2 Yes Yes 5 0 1 0
R:R:S137 W:W:?1 5.41 0 No Yes 6 0 1 0
R:R:K140 R:R:L144 4.23 2 No No 5 4 1 1
R:R:K140 W:W:?1 11.43 2 No Yes 5 0 1 0
R:R:L145 R:R:Y141 8.21 2 No Yes 7 7 1 1
R:R:Y141 W:W:?1 6.34 2 Yes Yes 7 0 1 0
R:R:L144 W:W:?1 23.69 2 No Yes 4 0 1 0
R:R:L145 W:W:?1 4.99 2 No Yes 7 0 1 0
R:R:K149 W:W:?1 16.52 0 No Yes 5 0 1 0
R:R:I153 W:W:?1 11.57 0 No Yes 6 0 1 0
R:R:M156 W:W:?1 3.82 0 No Yes 4 0 1 0
R:R:V129 R:R:V218 3.21 2 No No 6 6 1 2
R:R:K149 R:R:T146 3 0 No No 5 8 1 2
R:R:P138 R:R:S137 1.78 0 No No 8 6 2 1
R:R:I153 R:R:V152 1.54 0 No No 6 4 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.56
Average Nodes In Shell17.00
Average Hubs In Shell4.00
Average Links In Shell20.00
Average Links Mediated by Hubs In Shell15.00
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 Links10.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.56
Average Nodes In Shell17.00
Average Hubs In Shell4.00
Average Links In Shell20.00
Average Links Mediated by Hubs In Shell15.00

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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 🔍)