CodeIUI
Name5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
Synonyms
Identifier5-azanyl-3,4-dimethyl-~{N}-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
FormulaC17 H15 F3 N4 O3 S2
Molecular Weight444.451
SMILESCc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)(=O)C(F)(F)F)N)C
PubChem73774630
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds16
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
7TRQ A Amine Acetylcholine (muscarinic) M4 Homo sapiens Iperoxo VU0467154 Gi1/Beta1/Gamma2 2.5 2023-05-17 10.2139/ssrn.4034884

A 2D representation of the interactions of IUI in 7TRQ
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:Y89 R:R:Y92 3.97 1 Yes Yes 8 8 1 1
R:R:I93 R:R:Y89 4.84 1 No Yes 7 8 1 1
R:R:W108 R:R:Y89 3.86 1 Yes Yes 7 8 2 1
R:R:S436 R:R:Y89 3.82 1 No Yes 6 8 1 1
R:R:Y439 R:R:Y89 11.91 1 Yes Yes 7 8 1 1
R:R:W440 R:R:Y89 8.68 1 Yes Yes 9 8 2 1
R:R:Y443 R:R:Y89 4.96 1 Yes Yes 9 8 2 1
R:R:Y89 W:W:?1 4.73 1 Yes Yes 8 0 1 0
R:R:W98 R:R:Y92 11.58 1 Yes Yes 9 8 2 1
R:R:Q184 R:R:Y92 12.4 1 No Yes 5 8 1 1
R:R:C185 R:R:Y92 4.03 1 Yes Yes 9 8 2 1
R:R:Y92 W:W:?1 12.6 1 Yes Yes 8 0 1 0
R:R:I93 R:R:I94 4.42 1 No No 7 7 1 2
R:R:I93 W:W:?1 6.71 1 No Yes 7 0 1 0
R:R:W108 R:R:W98 10.31 1 Yes Yes 7 9 2 2
R:R:C185 R:R:W98 11.75 1 Yes Yes 9 9 2 2
R:R:C185 R:R:W108 3.92 1 Yes Yes 9 7 2 2
R:R:Y113 R:R:Y416 7.94 1 Yes Yes 9 9 2 2
R:R:Y113 R:R:Y439 5.96 1 Yes Yes 9 7 2 1
L:L:?1 R:R:Y113 10.87 1 Yes Yes 0 9 2 2
R:R:F186 R:R:V180 7.87 0 No Yes 4 5 1 2
R:R:Q184 W:W:?1 8.94 1 No Yes 5 0 1 0
R:R:F186 W:W:?1 20.46 0 No Yes 4 0 1 0
R:R:L190 W:W:?1 3.72 0 No Yes 5 0 1 0
R:R:W435 R:R:Y416 3.86 1 Yes Yes 6 9 1 2
R:R:Y416 R:R:Y439 6.95 1 Yes Yes 9 7 2 1
L:L:?1 R:R:Y416 7.53 1 Yes Yes 0 9 2 2
R:R:M419 R:R:W435 3.49 0 No Yes 7 6 2 1
R:R:I430 R:R:N423 4.25 1 Yes No 6 5 2 2
R:R:N423 R:R:W435 12.43 1 No Yes 5 6 2 1
R:R:I430 R:R:W435 11.74 1 Yes Yes 6 6 2 1
R:R:D432 W:W:?1 10.94 0 No Yes 3 0 1 0
R:R:T433 W:W:?1 5.94 0 No Yes 4 0 1 0
R:R:W435 W:W:?1 29.85 1 Yes Yes 6 0 1 0
R:R:I437 R:R:S436 3.1 0 No No 5 6 2 1
R:R:S436 W:W:?1 5.04 1 No Yes 6 0 1 0
L:L:?1 R:R:Y439 10.87 1 Yes Yes 0 7 2 1
R:R:Y439 W:W:?1 6.3 1 Yes Yes 7 0 1 0
R:R:W440 R:R:Y443 6.75 1 Yes Yes 9 9 2 2
L:L:?1 R:R:Y443 4.18 1 Yes Yes 0 9 2 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.48
Average Nodes In Shell26.00
Average Hubs In Shell15.00
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 🔍)
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub4.00
Average Interaction Strength10.48
Average Nodes In Shell26.00
Average Hubs In Shell15.00
Average Links In Shell40.00
Average Links Mediated by Hubs In Shell38.00

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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 🔍)