CodeIUI
Name5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
Synonyms
Identifier
FormulaC17 H15 F3 N4 O3 S2
Molecular Weight444.451
SMILES
PubChem73774630
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds16
Networks2
 missing image

This ligand is also present in the following 2 networks:
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
L:L:?1 R:R:Y113 10.87 1 Yes Yes 0 9 2 2
L:L:?1 R:R:Y416 7.53 1 Yes Yes 0 9 2 2
L:L:?1 R:R:Y439 10.87 1 Yes Yes 0 7 2 1
L:L:?1 R:R:Y443 4.18 1 Yes Yes 0 9 2 2
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:I187 R:R:Y113 12.09 1 Yes Yes 7 9 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
R:R:P181 R:R:V180 3.53 1 No Yes 3 5 2 2
R:R:F186 R:R:V180 7.87 1 No Yes 4 5 1 2
R:R:F186 R:R:P181 2.89 1 No No 4 3 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 1 No Yes 4 0 1 0
R:R:I187 R:R:L190 2.85 1 Yes No 7 5 2 1
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
R:R:I430 R:R:M419 2.92 1 Yes Yes 6 7 2 2
R:R:M419 R:R:W435 3.49 1 Yes Yes 7 6 2 1
R:R:N423 R:R:Q427 6.6 1 Yes No 5 3 1 2
R:R:I430 R:R:N423 4.25 1 Yes Yes 6 5 2 1
R:R:N423 R:R:W435 12.43 1 Yes Yes 5 6 1 1
R:R:N423 W:W:?1 2.77 1 Yes Yes 5 0 1 0
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 R:R:Y439 2.89 1 Yes Yes 6 7 1 1
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
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
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.83
Average Nodes In Shell29.00
Average Hubs In Shell18.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell45.00
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 Links11.50
Average Number Of Links With An Hub4.00
Average Interaction Strength10.15
Average Nodes In Shell26.50
Average Hubs In Shell15.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell36.00

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 🔍)