Code43I
Name3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
Synonyms
Identifier3-azanyl-6-chloranyl-5-[(3~{S})-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
FormulaC23 H31 Cl2 N7 O
Molecular Weight492.445
SMILESCC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl
PubChem11995774
Formal Charge0
Total Atoms64
Total Chiral Atoms1
Total Bonds67
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
8HNN A Protein Chemokine CXCR3 Homo Sapiens SCH546738 - - 3.6 2023-11-29 10.1038/s41594-023-01175-5

A 2D representation of the interactions of 43I in 8HNN
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:F135 R:R:F264 4.29 1 Yes Yes 7 9 2 1
R:R:F135 R:R:W268 5.01 1 Yes Yes 7 9 2 2
R:R:F135 R:R:H272 18.1 1 Yes No 7 8 2 2
R:R:F264 R:R:G138 3.01 1 Yes No 9 9 1 2
R:R:L142 R:R:M231 2.83 1 No Yes 8 8 2 1
R:R:L142 R:R:V261 7.45 1 No No 8 8 2 2
R:R:F264 R:R:L142 7.31 1 Yes No 9 8 1 2
R:R:M231 R:R:S146 4.6 1 Yes No 8 9 1 2
R:R:S146 R:R:Y235 10.17 0 No Yes 9 8 2 1
R:R:F224 R:R:H272 7.92 0 No No 8 8 1 2
L:L:?1 R:R:F224 8.23 0 Yes No 0 8 0 1
L:L:?1 R:R:L228 7.79 0 Yes No 0 7 0 1
R:R:M231 R:R:V261 3.04 1 Yes No 8 8 1 2
L:L:?1 R:R:M231 11.14 0 Yes Yes 0 8 0 1
R:R:V257 R:R:Y235 2.52 0 No Yes 7 8 2 1
R:R:V261 R:R:Y235 5.05 1 No Yes 8 8 2 1
L:L:?1 R:R:Y235 11.88 0 Yes Yes 0 8 0 1
L:L:?1 R:R:L239 17.14 0 Yes No 0 5 0 1
L:L:?1 R:R:V258 10.06 0 Yes No 0 5 0 1
R:R:F264 R:R:W268 10.02 1 Yes Yes 9 9 1 2
R:R:F264 R:R:H310 9.05 1 Yes Yes 9 9 1 2
L:L:?1 R:R:F264 2.74 0 Yes Yes 0 9 0 1
L:L:?1 R:R:A265 14.19 0 Yes No 0 5 0 1
R:R:H310 R:R:W268 4.23 1 Yes Yes 9 9 2 2
R:R:I238 R:R:Y235 2.42 0 No Yes 8 8 2 1
L:L:?1 R:R:V262 1.68 0 Yes No 0 5 0 1
R:R:V258 R:R:V259 1.6 0 No No 5 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength9.43
Average Nodes In Shell21.00
Average Hubs In Shell7.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell24.00
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 Hub3.00
Average Interaction Strength9.43
Average Nodes In Shell21.00
Average Hubs In Shell7.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell24.00

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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 🔍)