CodeE39
Name(2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
Synonyms
Identifier(2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
FormulaC14 H16 F N3
Molecular Weight245.295
SMILESCC(C)N1c2cccc(c2C[C@H]1c3cnc[nH]3)F
PubChem145704643
Formal Charge0
Total Atoms34
Total Chiral Atoms1
Total Bonds36
Total Aromatic Bonds11
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
6KUY A Amine Adrenergic Alpha2A Homo sapiens PubChem 145704643 - - 3.2 2019-12-04 10.1038/nature06325

A 2D representation of the interactions of E39 in 6KUY
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:V101 R:R:V97 3.21 1 Yes No 8 8 2 2
R:R:F131 R:R:V97 20.97 1 Yes No 7 8 2 2
R:R:V97 R:R:Y431 7.57 1 No Yes 8 8 2 1
R:R:D128 R:R:V101 7.3 1 Yes Yes 8 8 1 2
R:R:V101 R:R:Y431 5.05 1 Yes Yes 8 8 2 1
R:R:I102 R:R:Y431 8.46 1 No Yes 8 8 2 1
R:R:S105 R:R:Y124 7.63 0 No Yes 8 7 2 2
R:R:F427 R:R:S105 5.28 1 Yes No 7 8 1 2
R:R:D128 R:R:Y124 3.45 1 Yes Yes 8 7 1 2
R:R:D128 R:R:F131 4.78 1 Yes Yes 8 7 1 2
R:R:D128 R:R:Y431 6.9 1 Yes Yes 8 8 1 1
L:L:?1 R:R:D128 16.31 1 Yes Yes 0 8 0 1
R:R:S180 R:R:V129 8.08 0 No No 8 8 2 1
L:L:?1 R:R:V129 6.72 1 Yes No 0 8 0 1
R:R:C132 R:R:F131 6.98 1 No Yes 7 7 1 2
R:R:F131 R:R:W402 5.01 1 Yes Yes 7 9 2 1
R:R:C132 R:R:W402 13.06 1 No Yes 7 9 1 1
L:L:?1 R:R:C132 8.35 1 Yes No 0 7 0 1
R:R:S219 R:R:T133 4.8 1 No No 8 8 1 2
R:R:C216 R:R:F406 5.59 0 No Yes 7 8 2 1
R:R:C216 R:R:Y409 5.38 0 No Yes 7 8 2 2
R:R:F406 R:R:S219 5.28 1 Yes No 8 8 1 1
L:L:?1 R:R:S219 7.9 1 Yes No 0 8 0 1
R:R:F220 R:R:W402 5.01 1 Yes Yes 9 9 2 1
R:R:F220 R:R:F406 21.43 1 Yes Yes 9 8 2 1
R:R:F398 R:R:W402 17.04 1 Yes Yes 9 9 2 1
R:R:F398 R:R:N433 10.87 1 Yes Yes 9 9 2 2
R:R:F406 R:R:W402 8.02 1 Yes Yes 8 9 1 1
R:R:G430 R:R:W402 9.85 0 No Yes 8 9 2 1
R:R:N433 R:R:W402 13.56 1 Yes Yes 9 9 2 1
L:L:?1 R:R:W402 9.41 1 Yes Yes 0 9 0 1
R:R:F405 R:R:F406 3.22 1 Yes Yes 8 8 1 1
R:R:F405 R:R:Y409 3.09 1 Yes Yes 8 8 1 2
R:R:F405 R:R:F426 3.22 1 Yes Yes 8 7 1 2
R:R:F405 R:R:F427 7.5 1 Yes Yes 8 7 1 1
L:L:?1 R:R:F405 15.56 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F406 10.98 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F427 14.64 1 Yes Yes 0 7 0 1
L:L:?1 R:R:Y431 6.17 1 Yes Yes 0 8 0 1
R:R:F423 R:R:F427 1.07 0 No Yes 6 7 2 1
R:R:F427 R:R:W428 1 1 Yes No 7 7 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.67
Average Nodes In Shell27.00
Average Hubs In Shell15.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell39.00
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 Links9.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.67
Average Nodes In Shell27.00
Average Hubs In Shell15.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell39.00

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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 🔍)