CodeGJ9
Name(1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium
Synonyms
Identifier4-[6-methyl-8-[4-[[2-(4-oxidanylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]quinolin-7-yl]oxybutanoic acid
FormulaC28 H38 N5 O4 S
Molecular Weight540.697
SMILESCc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O
PubChem164575505
Formal Charge1
Total Atoms76
Total Chiral Atoms0
Total Bonds80
Total Aromatic Bonds16
Networks3
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This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SK7 A Protein Chemokine ACKR3 Homo sapiens CXCL12 CCX662 - 3.3 2022-07-27 10.1126/sciadv.abn8063

A 2D representation of the interactions of GJ9 in 7SK7
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:C302 R:R:Y51 12.1 0 No No 5 7 2 1
R:R:Y51 W:W:?1 4.59 0 No Yes 7 0 1 0
R:R:I54 R:R:L305 2.85 0 No No 7 7 2 1
R:R:T96 R:R:W100 4.85 1 No Yes 7 7 2 1
R:R:F124 R:R:T96 5.19 1 No No 7 7 1 2
R:R:I97 R:R:L305 2.85 9 No No 7 7 2 1
R:R:T120 R:R:W100 3.64 0 No Yes 5 7 2 1
R:R:F124 R:R:W100 8.02 1 No Yes 7 7 1 1
R:R:W100 W:W:?1 16.33 1 Yes Yes 7 0 1 0
R:R:S103 R:R:W110 4.94 0 No Yes 6 8 1 2
R:R:S103 W:W:?1 2.94 0 No Yes 6 0 1 0
R:R:L104 R:R:N108 4.12 0 No No 5 4 2 1
R:R:H298 R:R:N108 5.1 0 No No 5 4 2 1
R:R:N108 W:W:?1 6.27 0 No Yes 4 0 1 0
R:R:H121 R:R:S125 4.18 1 Yes No 6 4 1 1
R:R:H121 R:R:T180 2.74 1 Yes No 6 4 1 2
R:R:H121 R:R:L183 5.14 1 Yes No 6 4 1 2
R:R:H121 W:W:?1 6.71 1 Yes Yes 6 0 1 0
R:R:F124 W:W:?1 12.7 1 No Yes 7 0 1 0
R:R:S125 R:R:S176 3.26 1 No No 4 7 1 2
R:R:S125 W:W:?1 5.87 1 No Yes 4 0 1 0
R:R:L128 R:R:W265 5.69 1 No Yes 8 9 1 1
R:R:L128 W:W:?1 8.12 1 No Yes 8 0 1 0
R:R:F129 R:R:F133 4.29 1 Yes Yes 7 6 1 2
R:R:F129 R:R:V175 5.24 1 Yes Yes 7 5 1 2
R:R:F129 R:R:L219 3.65 1 Yes No 7 4 1 2
R:R:F129 W:W:?1 3.18 1 Yes Yes 7 0 1 0
R:R:I132 R:R:P224 3.39 1 No No 8 9 1 2
R:R:I132 R:R:W265 3.52 1 No Yes 8 9 1 1
R:R:I132 W:W:?1 2.79 1 No Yes 8 0 1 0
R:R:F133 R:R:L219 4.87 1 Yes No 6 4 2 2
R:R:L219 R:R:V175 4.47 1 No Yes 4 5 2 2
R:R:F221 R:R:H269 10.18 0 No No 8 8 2 1
R:R:F261 R:R:W265 4.01 0 No Yes 9 9 2 1
R:R:W265 R:R:Y268 3.86 1 Yes Yes 9 7 1 1
R:R:S304 R:R:W265 6.18 1 No Yes 8 9 2 1
R:R:H307 R:R:W265 10.58 0 Yes Yes 9 9 2 1
R:R:W265 W:W:?1 4.45 1 Yes Yes 9 0 1 0
R:R:V272 R:R:Y268 5.05 0 No Yes 5 7 2 1
R:R:S304 R:R:Y268 6.36 1 No Yes 8 7 2 1
R:R:Y268 W:W:?1 11.46 1 Yes Yes 7 0 1 0
R:R:H269 W:W:?1 5.03 0 No Yes 8 0 1 0
R:R:Q301 W:W:?1 23.43 0 No Yes 6 0 1 0
R:R:L305 W:W:?1 5.41 0 No Yes 7 0 1 0
R:R:T300 R:R:Y268 2.5 0 No Yes 7 7 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.95
Average Nodes In Shell37.00
Average Hubs In Shell10.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell36.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SK8 A Protein Chemokine ACKR3 Homo sapiens CXCL12 CCX662 - 3.3 2022-07-27 10.1126/sciadv.abn8063

A 2D representation of the interactions of GJ9 in 7SK8
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:I97 R:R:Y51 3.63 9 No Yes 7 7 2 1
R:R:V101 R:R:Y51 3.79 0 No Yes 7 7 2 1
R:R:C302 R:R:Y51 5.38 0 No Yes 5 7 2 1
R:R:Y51 W:W:?1 5.35 0 Yes Yes 7 0 1 0
R:R:T96 R:R:W100 6.06 1 No Yes 7 7 2 1
R:R:F124 R:R:T96 5.19 1 Yes No 7 7 1 2
R:R:T120 R:R:W100 3.64 0 No Yes 5 7 2 1
R:R:F124 R:R:W100 11.02 1 Yes Yes 7 7 1 1
R:R:W100 W:W:?1 15.59 1 Yes Yes 7 0 1 0
R:R:S103 R:R:W110 4.94 0 No Yes 6 8 1 2
R:R:S103 W:W:?1 3.92 0 No Yes 6 0 1 0
R:R:N108 W:W:?1 3.58 0 No Yes 4 0 1 0
R:R:F124 R:R:L128 4.87 1 Yes No 7 8 1 1
R:R:F124 W:W:?1 14.29 1 Yes Yes 7 0 1 0
R:R:S125 R:R:S176 6.52 0 No No 4 7 1 2
R:R:S125 W:W:?1 3.92 0 No Yes 4 0 1 0
R:R:L128 R:R:W265 3.42 1 No Yes 8 9 1 1
R:R:L128 W:W:?1 8.12 1 No Yes 8 0 1 0
R:R:F129 R:R:F133 5.36 0 No Yes 7 6 1 2
R:R:F129 R:R:V175 5.24 0 No No 7 5 1 2
R:R:F129 W:W:?1 9.53 0 No Yes 7 0 1 0
R:R:I132 R:R:W265 3.52 0 No Yes 8 9 2 1
R:R:S216 W:W:?1 5.87 0 No Yes 5 0 1 0
R:R:H269 R:R:V217 4.15 1 Yes No 8 5 1 2
R:R:G220 W:W:?1 3.35 0 No Yes 6 0 1 0
R:R:F221 R:R:F261 4.29 1 Yes Yes 8 9 2 2
R:R:F221 R:R:H269 7.92 1 Yes Yes 8 8 2 1
R:R:F261 R:R:W265 5.01 1 Yes Yes 9 9 2 1
R:R:W265 R:R:Y268 6.75 1 Yes Yes 9 7 1 1
R:R:S304 R:R:W265 8.65 0 No Yes 8 9 2 1
R:R:H307 R:R:W265 12.7 1 No Yes 9 9 2 1
R:R:W265 W:W:?1 6.68 1 Yes Yes 9 0 1 0
R:R:H269 R:R:Y268 7.62 1 Yes Yes 8 7 1 1
R:R:V272 R:R:Y268 6.31 0 No Yes 5 7 2 1
R:R:T300 R:R:Y268 3.75 0 No Yes 7 7 2 1
R:R:Y268 W:W:?1 9.17 1 Yes Yes 7 0 1 0
R:R:H269 W:W:?1 5.03 1 Yes Yes 8 0 1 0
R:R:Q301 W:W:?1 17.35 0 No Yes 6 0 1 0
R:R:L305 W:W:?1 5.41 0 No Yes 7 0 1 0
R:R:C264 R:R:W265 2.61 0 No Yes 9 9 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub6.00
Average Interaction Strength7.81
Average Nodes In Shell34.00
Average Hubs In Shell11.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell38.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7SK9 A Protein Chemokine ACKR3 Homo sapiens - CCX662 - 3.7 2022-07-27 10.1126/sciadv.abn8063

A 2D representation of the interactions of GJ9 in 7SK9
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:L104 R:R:L44 8.3 0 No No 5 2 1 2
R:R:V101 R:R:Y51 3.79 0 No Yes 7 7 2 1
R:R:C302 R:R:Y51 10.75 0 No Yes 5 7 2 1
R:R:L305 R:R:Y51 3.52 1 No Yes 7 7 1 1
R:R:Y51 W:W:?1 4.59 1 Yes Yes 7 0 1 0
R:R:I97 R:R:L305 7.14 0 No No 7 7 2 1
R:R:W100 R:R:W110 3.75 1 Yes Yes 7 8 1 2
R:R:T120 R:R:W100 9.7 0 No Yes 5 7 2 1
R:R:H121 R:R:W100 9.52 0 No Yes 6 7 2 1
R:R:F124 R:R:W100 11.02 1 No Yes 7 7 1 1
R:R:W100 W:W:?1 11.14 1 Yes Yes 7 0 1 0
R:R:L104 W:W:?1 3.61 0 No Yes 5 0 1 0
R:R:F124 W:W:?1 15.88 1 No Yes 7 0 1 0
R:R:S125 R:R:S176 6.52 0 No No 4 7 1 2
R:R:S125 W:W:?1 3.92 0 No Yes 4 0 1 0
R:R:L128 R:R:W265 6.83 1 No Yes 8 9 1 1
R:R:L128 W:W:?1 5.41 1 No Yes 8 0 1 0
R:R:F129 R:R:F133 6.43 0 Yes Yes 7 6 1 2
R:R:F129 R:R:V175 5.24 0 Yes No 7 5 1 2
R:R:F129 W:W:?1 6.35 0 Yes Yes 7 0 1 0
R:R:I132 R:R:W265 4.7 0 No Yes 8 9 2 1
R:R:E213 R:R:S216 2.87 0 Yes No 4 5 2 1
R:R:E213 R:R:V217 4.28 0 Yes No 4 5 2 2
R:R:E213 R:R:V272 7.13 0 Yes No 4 5 2 2
R:R:H269 R:R:S216 5.58 1 Yes No 8 5 1 1
R:R:S216 W:W:?1 2.94 1 No Yes 5 0 1 0
R:R:H269 R:R:V217 4.15 1 Yes No 8 5 1 2
R:R:F221 R:R:F261 4.29 1 No No 8 9 2 2
R:R:F221 R:R:H269 7.92 1 No Yes 8 8 2 1
R:R:F261 R:R:W265 6.01 1 No Yes 9 9 2 1
R:R:W265 R:R:Y268 5.79 1 Yes Yes 9 7 1 1
R:R:S304 R:R:W265 6.18 1 No Yes 8 9 1 1
R:R:H307 R:R:W265 16.93 0 No Yes 9 9 2 1
R:R:W265 W:W:?1 3.71 1 Yes Yes 9 0 1 0
R:R:V272 R:R:Y268 5.05 0 No Yes 5 7 2 1
R:R:T300 R:R:Y268 3.75 0 No Yes 7 7 2 1
R:R:Q301 R:R:Y268 3.38 1 No Yes 6 7 1 1
R:R:Y268 W:W:?1 12.99 1 Yes Yes 7 0 1 0
R:R:H269 W:W:?1 5.87 1 Yes Yes 8 0 1 0
R:R:F294 R:R:H298 20.36 0 No No 4 5 2 1
R:R:H298 W:W:?1 5.03 0 No Yes 5 0 1 0
R:R:Q301 W:W:?1 10.41 1 No Yes 6 0 1 0
R:R:S304 W:W:?1 2.94 1 No Yes 8 0 1 0
R:R:L305 W:W:?1 6.32 1 No Yes 7 0 1 0
R:R:N108 W:W:?1 2.69 0 No Yes 4 0 1 0
R:R:F129 R:R:G220 1.51 0 Yes No 7 6 1 2
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub6.00
Average Interaction Strength6.49
Average Nodes In Shell37.00
Average Hubs In Shell10.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell41.00
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 Links15.33
Average Number Of Links With An Hub5.67
Average Interaction Strength7.42
Average Nodes In Shell36.00
Average Hubs In Shell10.33
Average Links In Shell43.67
Average Links Mediated by Hubs In Shell38.33

missing image


Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)