Code4AI
Name(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SynonymsPS372424
Identifier(3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
Formulan/a
Molecular Weight588.74
SMILES[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4
PubChem12000484
Formal Charge0
Total Atoms87
Total Chiral Atoms2
Total Bonds90
Total Aromatic Bonds12
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
8HNL A Protein Chemokine CXCR3 Homo Sapiens PS372424 - Gi1/Beta1/Gamma2 2.98 2023-11-29 10.1038/s41594-023-01175-5

A 2D representation of the interactions of 4AI in 8HNL
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:D52 R:R:L56 4.07 2 No Yes 5 5 2 1
R:R:D52 R:R:S301 2.94 2 No No 5 4 2 1
R:R:F55 R:R:L56 4.87 0 No Yes 4 5 2 1
R:R:F55 R:R:L59 7.31 0 No No 4 6 2 2
R:R:L56 R:R:Y60 8.21 2 Yes Yes 5 8 1 1
R:R:A113 R:R:L56 3.15 2 No Yes 5 5 1 1
R:R:L56 R:R:S301 4.5 2 Yes No 5 4 1 1
L:L:?1 R:R:L56 5.26 2 Yes Yes 0 5 0 1
R:R:L59 R:R:Y60 5.86 0 No Yes 6 8 2 1
R:R:L106 R:R:Y60 14.07 2 No Yes 8 8 2 1
R:R:A110 R:R:Y60 4 0 No Yes 7 8 2 1
R:R:Y308 R:R:Y60 7.94 2 Yes Yes 6 8 1 1
L:L:?1 R:R:Y60 12.63 2 Yes Yes 0 8 0 1
R:R:F131 R:R:L102 6.09 2 Yes No 5 6 1 2
R:R:T105 R:R:W109 4.85 2 No Yes 7 5 2 1
R:R:F131 R:R:T105 3.89 2 Yes No 5 7 1 2
R:R:L106 R:R:Y308 7.03 2 No Yes 8 6 2 1
R:R:A127 R:R:W109 3.89 0 No Yes 5 5 2 1
R:R:G128 R:R:W109 2.81 0 No Yes 6 5 2 1
R:R:F131 R:R:W109 6.01 2 Yes Yes 5 5 1 1
L:L:?1 R:R:W109 28.14 2 Yes Yes 0 5 0 1
L:L:?1 R:R:A113 5.99 2 Yes No 0 5 0 1
R:R:C124 R:R:C203 7.28 2 No No 9 9 2 2
R:R:F131 R:R:Y308 10.32 2 Yes Yes 5 6 1 1
L:L:?1 R:R:F131 16.2 2 Yes Yes 0 5 0 1
R:R:D186 R:R:N132 13.46 2 No No 4 4 2 2
R:R:N132 R:R:Y205 3.49 2 No Yes 4 3 2 1
R:R:F135 R:R:Y136 5.16 0 No Yes 7 6 1 2
R:R:F135 R:R:W268 8.02 0 No Yes 7 9 1 2
L:L:?1 R:R:F135 4.63 2 Yes No 0 7 0 1
R:R:Q219 R:R:Y136 3.38 2 No Yes 5 6 1 2
R:R:D186 R:R:L190 8.14 2 No No 4 5 2 2
R:R:D186 R:R:Y205 16.09 2 No Yes 4 3 2 1
R:R:L190 R:R:Y205 9.38 2 No Yes 5 3 2 1
R:R:F207 R:R:Y205 10.32 0 Yes Yes 4 3 2 1
R:R:L215 R:R:Y205 3.52 0 No Yes 5 3 2 1
L:L:?1 R:R:Y205 5.2 2 Yes Yes 0 3 0 1
R:R:Q219 R:R:Y271 3.38 2 No Yes 5 6 1 1
L:L:?1 R:R:Q219 4.22 2 Yes No 0 5 0 1
R:R:W268 R:R:Y271 4.82 2 Yes Yes 9 6 2 1
R:R:H272 R:R:Y271 7.62 0 No Yes 8 6 2 1
R:R:V275 R:R:Y271 8.83 2 No Yes 5 6 2 1
R:R:K300 R:R:Y271 3.58 2 No Yes 5 6 2 1
R:R:T303 R:R:Y271 8.74 0 No Yes 7 6 2 1
R:R:S304 R:R:Y271 5.09 2 No Yes 5 6 1 1
L:L:?1 R:R:Y271 11.14 2 Yes Yes 0 6 0 1
L:L:?1 R:R:S301 4.76 2 Yes No 0 4 0 1
R:R:S304 R:R:Y308 3.82 2 No Yes 5 6 1 1
L:L:?1 R:R:S304 6.66 2 Yes No 0 5 0 1
R:R:G305 R:R:Y308 2.9 0 No Yes 5 6 2 1
L:L:?1 R:R:Y308 11.88 2 Yes Yes 0 6 0 1
R:R:C124 R:R:W109 2.61 2 No Yes 9 5 2 1
R:R:C203 R:R:W109 2.61 2 No Yes 9 5 2 1
R:R:L56 R:R:P57 1.64 2 Yes No 5 4 1 2
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.73
Average Nodes In Shell37.00
Average Hubs In Shell11.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell49.00
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 Links12.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.73
Average Nodes In Shell37.00
Average Hubs In Shell11.00
Average Links In Shell54.00
Average Links Mediated by Hubs In Shell49.00

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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 🔍)