CodeA4X
Name4,4-difluoro-N-[(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-3-yl)propyl]cyclohexane-1-carboxamide
Synonyms
Identifier4,4-bis(fluoranyl)-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-yl-propyl]cyclohexane-1-carboxamide
FormulaC27 H39 F2 N5 O S
Molecular Weight519.693
SMILESCc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
PubChem
Formal Charge0
Total Atoms75
Total Chiral Atoms4
Total Bonds79
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
6AKY A Protein Chemokine CCR5 Homo sapiens - Maraviroc - 2.8 2018-10-24 10.1021/acs.jmedchem.8b01077

A 2D representation of the interactions of A4X in 6AKY
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:T284 R:R:Y37 4.99 0 No Yes 6 8 2 1
R:R:M287 R:R:Y37 9.58 0 Yes Yes 8 8 2 1
R:R:Y37 W:W:?1 8.43 0 Yes Yes 8 0 1 0
R:R:F79 R:R:Y108 19.6 0 Yes Yes 7 7 2 1
R:R:F79 R:R:W248 4.01 0 Yes Yes 7 9 2 2
R:R:F79 R:R:M287 3.73 0 Yes Yes 7 8 2 2
R:R:T82 R:R:W86 9.7 1 No Yes 7 7 2 1
R:R:T82 R:R:Y108 3.75 1 No Yes 7 7 2 1
R:R:W86 R:R:W94 3.75 1 Yes Yes 7 9 1 2
R:R:W86 R:R:Y108 7.72 1 Yes Yes 7 7 1 1
R:R:W86 W:W:?1 13.66 1 Yes Yes 7 0 1 0
R:R:E283 R:R:Y108 5.61 1 No Yes 6 7 1 1
R:R:Y108 W:W:?1 20.38 1 Yes Yes 7 0 1 0
R:R:F109 R:R:S160 3.96 1 Yes No 5 7 1 2
R:R:F109 R:R:N163 18.12 1 Yes No 5 4 1 2
R:R:F109 R:R:I198 3.77 1 Yes No 5 5 1 1
R:R:F109 W:W:?1 13.14 1 Yes Yes 5 0 1 0
R:R:F112 R:R:F113 5.36 1 Yes Yes 7 7 1 2
R:R:F112 R:R:Y244 4.13 1 Yes Yes 7 9 1 2
R:R:F112 R:R:W248 16.04 1 Yes Yes 7 9 1 2
R:R:F112 W:W:?1 7.3 1 Yes Yes 7 0 1 0
R:R:K191 R:R:Y187 5.97 0 Yes No 4 3 1 2
R:R:K191 R:R:Q188 6.78 0 Yes No 4 2 1 2
R:R:K191 R:R:T259 6.01 0 Yes No 4 5 1 2
R:R:K191 W:W:?1 5.92 0 Yes Yes 4 0 1 0
R:R:I198 W:W:?1 10.27 1 No Yes 5 0 1 0
R:R:W248 R:R:Y244 15.43 1 Yes Yes 9 9 2 2
R:R:W248 R:R:Y251 6.75 1 Yes Yes 9 7 2 1
R:R:L255 R:R:Y251 10.55 0 No Yes 6 7 2 1
R:R:T282 R:R:Y251 4.99 0 No Yes 7 7 2 1
R:R:E283 R:R:Y251 15.71 1 No Yes 6 7 1 1
R:R:Y251 W:W:?1 11.95 1 Yes Yes 7 0 1 0
R:R:E283 W:W:?1 25.42 1 No Yes 6 0 1 0
R:R:A87 R:R:Y37 2.67 0 No Yes 6 8 2 1
R:R:F109 R:R:T105 2.59 1 Yes No 5 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub7.00
Average Interaction Strength12.94
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell37.00

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 Hub7.00
Average Interaction Strength12.94
Average Nodes In Shell29.00
Average Hubs In Shell14.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell37.00

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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 🔍)