CodeVCL
Name3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
SynonymsClobenpropit
Identifier3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
FormulaC14 H17 Cl N4 S
Molecular Weight308.83
SMILESc1cc(ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl
PubChem2790
Formal Charge0
Total Atoms37
Total Chiral Atoms0
Total Bonds38
Total Aromatic Bonds11
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
8JXX A Amine Histamine H4 Homo Sapiens Clobenpropit - Gi1/Beta1/Gamma2 3.06 2024-03-20 10.1038/s41467-024-46840-5

A 2D representation of the interactions of VCL in 8JXX
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:V64 R:R:W348 2.45 0 No Yes 8 8 2 1
R:R:D94 R:R:S68 11.78 2 Yes No 8 8 1 2
R:R:S68 R:R:W348 2.47 2 No Yes 8 8 2 1
R:R:I69 R:R:W348 4.7 0 No Yes 8 8 2 1
R:R:F344 R:R:Y72 6.19 2 Yes Yes 6 7 1 2
R:R:W348 R:R:Y72 5.79 2 Yes Yes 8 7 1 2
R:R:C98 R:R:D94 3.11 2 Yes Yes 8 8 1 1
R:R:D94 R:R:W348 12.28 2 Yes Yes 8 8 1 1
L:L:?1 R:R:D94 8.06 2 Yes Yes 0 8 0 1
R:R:N147 R:R:Y95 9.3 2 No Yes 8 8 2 1
R:R:I151 R:R:Y95 2.42 2 Yes Yes 7 8 2 1
R:R:P166 R:R:Y95 4.17 2 Yes Yes 7 8 2 1
L:L:?1 R:R:Y95 13.06 2 Yes Yes 0 8 0 1
R:R:C98 R:R:W316 2.61 2 Yes Yes 8 9 1 1
R:R:C98 R:R:W348 2.61 2 Yes Yes 8 8 1 1
L:L:?1 R:R:C98 8.25 2 Yes Yes 0 8 0 1
R:R:T99 R:R:Y103 3.75 2 Yes No 8 7 1 2
R:R:A143 R:R:T99 3.36 0 No Yes 8 8 2 1
R:R:T99 R:R:V146 4.76 2 Yes No 8 7 1 2
R:R:N147 R:R:T99 5.85 2 No Yes 8 8 2 1
R:R:E182 R:R:T99 2.82 2 No Yes 8 8 1 1
L:L:?1 R:R:T99 4.38 2 Yes Yes 0 8 0 1
R:R:F312 R:R:V102 2.62 2 No No 9 8 2 2
R:R:V102 R:R:W316 8.58 2 No Yes 8 9 2 1
R:R:N147 R:R:V146 2.96 2 No No 8 7 2 2
R:R:I151 R:R:P166 3.39 2 Yes Yes 7 7 2 2
R:R:F168 R:R:I151 2.51 2 Yes Yes 6 7 2 2
R:R:F168 R:R:P166 7.22 2 Yes Yes 6 7 2 2
R:R:F169 R:R:P166 2.89 0 No Yes 6 7 2 2
R:R:F168 R:R:L175 2.44 2 Yes Yes 6 7 2 1
R:R:F169 R:R:L175 7.31 0 No Yes 6 7 2 1
R:R:F169 R:R:T323 2.59 0 No No 6 7 2 2
R:R:L175 R:R:S327 3 0 Yes No 7 6 1 2
L:L:?1 R:R:L175 3.08 2 Yes Yes 0 7 0 1
R:R:S179 R:R:S320 4.89 0 No No 8 8 1 2
L:L:?1 R:R:S179 5.58 2 Yes No 0 8 0 1
R:R:E182 R:R:W316 9.81 2 No Yes 8 9 1 1
L:L:?1 R:R:E182 17.71 2 Yes No 0 8 0 1
R:R:F312 R:R:W316 5.01 2 No Yes 9 9 2 1
R:R:Q347 R:R:W316 10.95 2 No Yes 8 9 1 1
R:R:N350 R:R:W316 4.52 0 No Yes 9 9 2 1
L:L:?1 R:R:W316 7.61 2 Yes Yes 0 9 0 1
R:R:T323 R:R:Y319 8.74 0 No Yes 7 7 2 1
R:R:Y319 R:R:Y340 10.92 2 Yes No 7 5 1 2
R:R:A343 R:R:Y319 4 0 No Yes 5 7 2 1
R:R:F344 R:R:Y319 5.16 2 Yes Yes 6 7 1 1
R:R:Q347 R:R:Y319 9.02 2 No Yes 8 7 1 1
L:L:?1 R:R:Y319 3.48 2 Yes Yes 0 7 0 1
R:R:F344 R:R:W348 7.02 2 Yes Yes 6 8 1 1
L:L:?1 R:R:F344 11.76 2 Yes Yes 0 6 0 1
R:R:W345 R:R:W348 7.5 0 No Yes 8 8 2 1
L:L:?1 R:R:Q347 7.91 2 Yes No 0 8 0 1
L:L:?1 R:R:W348 12.69 2 Yes Yes 0 8 0 1
L:L:?1 R:R:T178 2.19 2 Yes No 0 8 0 1
R:R:I324 R:R:L175 1.43 0 No Yes 6 7 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.14
Average Nodes In Shell36.00
Average Hubs In Shell14.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell51.00
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 Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.14
Average Nodes In Shell36.00
Average Hubs In Shell14.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell51.00

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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 🔍)