CodeA4R
NameN-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
Synonyms
Identifier~{N}-[(1~{S})-3-[(1~{S},5~{R})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-yl-propyl]cyclopentanecarboxamide
FormulaC26 H39 N5 O S
Molecular Weight469.686
SMILESCc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4cccs4)NC(=O)C5CCCC5)C(C)C
PubChem
Formal Charge0
Total Atoms72
Total Chiral Atoms4
Total Bonds76
Total Aromatic Bonds10
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
6AKX A Protein Chemokine CCR5 Homo sapiens - A4R - 2.8 2018-10-24 10.1021/acs.jmedchem.8b01077

A 2D representation of the interactions of A4R in 6AKX
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:L33 R:R:Y37 15.24 0 No Yes 6 8 2 1
R:R:L36 R:R:Y37 4.69 0 No Yes 6 8 2 1
R:R:V83 R:R:Y37 3.79 1 No Yes 7 8 2 1
R:R:A87 R:R:Y37 4 0 No Yes 6 8 2 1
R:R:T284 R:R:Y37 6.24 0 No Yes 6 8 2 1
R:R:M287 R:R:Y37 9.58 1 No Yes 8 8 2 1
R:R:Y37 W:W:?1 7.83 1 Yes Yes 8 0 1 0
R:R:F79 R:R:Y108 20.63 0 No Yes 7 7 2 1
R:R:T82 R:R:W86 8.49 1 No Yes 7 7 2 1
R:R:T82 R:R:Y108 3.75 1 No Yes 7 7 2 1
R:R:M287 R:R:V83 4.56 1 No No 8 7 2 2
R:R:W86 R:R:W94 4.69 1 Yes Yes 7 9 1 2
R:R:W86 R:R:Y108 6.75 1 Yes Yes 7 7 1 1
R:R:W86 W:W:?1 22.13 1 Yes Yes 7 0 1 0
R:R:E283 R:R:Y108 6.73 1 No Yes 6 7 1 1
R:R:Y108 W:W:?1 23.49 1 Yes Yes 7 0 1 0
R:R:F109 R:R:S160 3.96 0 No Yes 5 7 1 2
R:R:F109 R:R:N163 19.33 0 No No 5 4 1 2
R:R:F109 W:W:?1 14.79 0 No Yes 5 0 1 0
R:R:F112 R:R:F113 5.36 0 No Yes 7 7 1 2
R:R:F112 R:R:W248 14.03 0 No Yes 7 9 1 2
R:R:F112 W:W:?1 9.61 0 No Yes 7 0 1 0
R:R:F113 R:R:S160 5.28 0 Yes Yes 7 7 2 2
R:R:L255 R:R:T195 10.32 1 Yes No 6 5 1 2
R:R:I198 R:R:L255 4.28 1 No Yes 5 6 1 1
R:R:I198 W:W:?1 7.8 1 No Yes 5 0 1 0
R:R:W248 R:R:Y251 6.75 1 Yes Yes 9 7 2 1
R:R:L255 R:R:Y251 9.38 1 Yes Yes 6 7 1 1
R:R:M279 R:R:Y251 5.99 0 No Yes 5 7 2 1
R:R:T282 R:R:Y251 6.24 0 No Yes 7 7 2 1
R:R:E283 R:R:Y251 13.47 1 No Yes 6 7 1 1
R:R:Y251 W:W:?1 9.96 1 Yes Yes 7 0 1 0
R:R:L255 W:W:?1 4.2 1 Yes Yes 6 0 1 0
R:R:E283 W:W:?1 25.74 1 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength13.95
Average Nodes In Shell26.00
Average Hubs In Shell10.00
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 Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength13.95
Average Nodes In Shell26.00
Average Hubs In Shell10.00
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 🔍)