CodeH6U
NameMirabegron
SynonymsMirabegron
Identifier2-(2-azanyl-1,3-thiazol-4-yl)-~{N}-[4-[2-[[(2~{R})-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
FormulaC21 H24 N4 O2 S
Molecular Weight396.506
SMILESc1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O
PubChem9865528
Formal Charge0
Total Atoms52
Total Chiral Atoms1
Total Bonds54
Total Aromatic Bonds17
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
7DH5 A Amine Adrenergic Beta3 Canis lupus familiaris Mirabegron - Gs/Beta1/Gamma2 3.16 2021-08-04 10.1016/j.molcel.2021.06.024

A 2D representation of the interactions of H6U in 7DH5
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:V90 R:R:W113 3.68 1 Yes Yes 7 5 2 1
R:R:D117 R:R:V90 4.38 1 Yes Yes 7 7 1 2
R:R:V90 R:R:Y336 5.05 1 Yes Yes 7 7 2 2
R:R:P93 R:R:W113 13.51 0 No Yes 5 5 2 1
R:R:G94 R:R:W113 5.63 0 No Yes 7 5 2 1
R:R:L97 R:R:W103 5.69 0 No Yes 5 7 2 2
R:R:L329 R:R:L97 4.15 0 No No 4 5 1 2
R:R:W103 R:R:W113 14.06 1 Yes Yes 7 5 2 1
R:R:D117 R:R:W113 3.35 1 Yes Yes 7 5 1 1
L:L:?1 R:R:W113 5.14 1 Yes Yes 0 5 0 1
R:R:D117 R:R:V118 4.38 1 Yes Yes 7 7 1 1
R:R:D117 R:R:Y336 3.45 1 Yes Yes 7 7 1 2
L:L:?1 R:R:D117 10.49 1 Yes Yes 0 7 0 1
R:R:S169 R:R:V118 6.46 0 Yes Yes 7 7 2 1
R:R:V118 R:R:Y204 5.05 1 Yes Yes 7 8 1 2
L:L:?1 R:R:V118 3.84 1 Yes Yes 0 7 0 1
R:R:V121 R:R:W305 9.81 0 No Yes 7 8 1 2
L:L:?1 R:R:V121 6.72 1 Yes No 0 7 0 1
R:R:S212 R:R:T122 7.99 0 No No 6 7 1 2
R:R:E185 R:R:R188 11.63 1 Yes No 2 2 1 1
R:R:E185 R:R:R315 4.65 1 Yes Yes 2 4 1 2
R:R:E185 R:R:P320 12.58 1 Yes No 2 1 1 2
L:L:?1 R:R:E185 7.68 1 Yes Yes 0 2 0 1
R:R:C189 R:R:R188 8.36 0 No No 1 2 2 1
L:L:?1 R:R:R188 8.61 1 Yes No 0 2 0 1
R:R:A197 R:R:H190 4.39 0 No No 4 1 1 2
R:R:F198 R:R:S200 9.25 1 Yes No 5 4 1 2
R:R:F198 R:R:R315 9.62 1 Yes Yes 5 4 1 2
R:R:F198 R:R:L328 3.65 1 Yes No 5 5 1 2
L:L:?1 R:R:F198 23.54 1 Yes Yes 0 5 0 1
R:R:S208 R:R:Y204 6.36 0 No Yes 6 8 1 2
L:L:?1 R:R:S208 3.87 1 Yes No 0 6 0 1
R:R:F309 R:R:S209 5.28 1 Yes No 7 7 1 2
R:R:N312 R:R:S209 5.96 0 No No 7 7 2 2
L:L:?1 R:R:S212 3.87 1 Yes No 0 6 0 1
R:R:F213 R:R:F309 18.22 1 Yes Yes 8 7 2 1
R:R:F308 R:R:W305 6.01 1 Yes Yes 7 8 1 2
R:R:F309 R:R:W305 6.01 1 Yes Yes 7 8 1 2
R:R:F308 R:R:F309 8.57 1 Yes Yes 7 7 1 1
R:R:F308 R:R:N312 8.46 1 Yes No 7 7 1 2
R:R:F308 R:R:L328 4.87 1 Yes No 7 5 1 2
R:R:F308 R:R:L331 3.65 1 Yes No 7 6 1 2
R:R:F308 R:R:N332 22.96 1 Yes No 7 6 1 1
L:L:?1 R:R:F308 7.06 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F309 4.71 1 Yes Yes 0 7 0 1
R:R:P320 R:R:R315 11.53 1 No Yes 1 4 2 2
R:R:L328 R:R:R315 6.07 1 No Yes 5 4 2 2
R:R:P326 R:R:S325 3.56 0 No No 1 2 2 1
L:L:?1 R:R:S325 5.81 1 Yes No 0 2 0 1
L:L:?1 R:R:L329 7.13 1 Yes No 0 4 0 1
R:R:N332 R:R:Y336 9.3 1 No Yes 6 7 1 2
L:L:?1 R:R:N332 19.47 1 Yes No 0 6 0 1
L:L:?1 R:R:A197 3.05 1 Yes No 0 4 0 1
R:R:S208 R:R:V168 1.62 0 No No 6 6 1 2
R:R:S212 R:R:V168 1.62 0 No No 6 6 1 2
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.07
Average Nodes In Shell38.00
Average Hubs In Shell16.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell47.00
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 Links15.00
Average Number Of Links With An Hub7.00
Average Interaction Strength8.07
Average Nodes In Shell38.00
Average Hubs In Shell16.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell47.00

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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 🔍)