Code55Z
Name5-azanyl-N-tert-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
Synonyms
Identifier5-azanyl-~{N}-~{tert}-butyl-2-methylsulfanyl-4-[3-(2-morpholin-4-ylethanoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
FormulaC24 H30 N6 O3 S2
Molecular Weight514.663
SMILESCC(C)(C)NC(=O)c1c(c2c(nc(nc2s1)SC)c3cccc(c3)NC(=O)CN4CCOCC4)N
PubChem9914457
Formal Charge0
Total Atoms65
Total Chiral Atoms0
Total Bonds68
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
7FIH A Protein Glycoprotein hormone LH Homo sapiens hCG Org43553 chim(NtGi1-Gs)/Beta1/Gamma2 3.2 2021-09-29 10.1038/s41586-021-03924-2

A 2D representation of the interactions of 55Z in 7FIH
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:?510 R:R:F350 7.99 0 No No 6 8 2 1
R:R:F350 W:W:?801 6.26 0 No Yes 8 0 1 0
R:R:P352 R:R:V601 7.07 0 No No 9 8 2 1
R:R:?612 R:R:M408 9.62 6 Yes No 7 8 1 2
R:R:?411 R:R:T446 11.47 6 Yes No 7 8 2 2
R:R:?411 R:R:F515 5.92 6 Yes Yes 7 9 2 1
R:R:F515 R:R:T446 5.19 6 Yes No 9 8 1 2
R:R:?612 R:R:S450 7.3 6 Yes No 7 8 1 2
R:R:?508 R:R:?514 23.07 6 Yes Yes 8 9 2 2
R:R:?508 R:R:P516 7.99 6 Yes No 8 9 2 1
R:R:I513 R:R:V511 4.61 6 No No 9 9 2 2
R:R:?514 R:R:V511 4.79 6 Yes No 9 9 2 2
R:R:M517 R:R:V511 6.09 0 No No 8 9 1 2
R:R:F515 R:R:I513 8.79 6 Yes No 9 9 1 2
R:R:I513 R:R:L608 8.56 6 No No 9 8 2 2
R:R:?514 R:R:F515 3.91 6 Yes Yes 9 9 2 1
R:R:F515 R:R:P516 4.33 6 Yes No 9 9 1 1
R:R:F515 R:R:L608 3.65 6 Yes No 9 8 1 2
R:R:?612 R:R:F515 10.66 6 Yes Yes 7 9 1 1
R:R:F515 W:W:?801 12.52 6 Yes Yes 9 0 1 0
R:R:P516 W:W:?801 6.03 6 No Yes 9 0 1 0
R:R:M517 W:W:?801 21.8 0 No Yes 8 0 1 0
R:R:Q525 R:R:V519 5.73 0 No No 6 6 2 1
R:R:?527 R:R:I528 11.11 18 Yes No 7 6 2 1
R:R:I528 W:W:?801 5.24 0 No Yes 6 0 1 0
R:R:A589 R:R:L532 4.73 0 No No 9 9 1 2
R:R:A589 W:W:?801 6.94 0 No Yes 9 0 1 0
R:R:A592 W:W:?801 4.63 0 No Yes 9 0 1 0
R:R:?595 R:R:P597 4.9 0 No No 6 5 2 1
R:R:P597 W:W:?801 6.03 0 No Yes 5 0 1 0
R:R:V601 W:W:?801 5.47 0 No Yes 8 0 1 0
R:R:S604 W:W:?801 9.92 0 No Yes 6 0 1 0
R:R:?612 R:R:P613 19.17 6 Yes No 7 9 1 2
R:R:?612 W:W:?801 3.95 6 Yes Yes 7 0 1 0
R:R:V519 W:W:?801 3.28 0 No Yes 6 0 1 0
R:R:A349 W:W:?801 2.31 0 No Yes 8 0 1 0
R:R:A349 R:R:D348 1.54 0 No No 8 9 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub2.00
Average Interaction Strength7.26
Average Nodes In Shell31.00
Average Hubs In Shell7.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell28.00
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 Hub2.00
Average Interaction Strength7.26
Average Nodes In Shell31.00
Average Hubs In Shell7.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell28.00

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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 🔍)