CodeI5D
Name2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
Synonyms
Identifier2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
FormulaC19 H17 N5 O2 S
Molecular Weight379.436
SMILESc1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3
PubChem11717831
Formal Charge0
Total Atoms44
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds12
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
7XY6 A Nucleotide Adenosine A2B Homo sapiens PubChem 11717831 - chim(NtGi1-Gs)/Beta1/Gamma2 2.99 2023-05-03 10.1126/sciadv.add3709

A 2D representation of the interactions of I5D in 7XY6
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:E14 R:R:Y10 15.71 1 Yes Yes 6 6 2 1
R:R:S68 R:R:Y10 3.82 1 No Yes 4 6 1 1
R:R:N273 R:R:Y10 5.81 1 No Yes 4 6 1 1
R:R:I276 R:R:Y10 3.63 1 No Yes 5 6 1 1
R:R:L277 R:R:Y10 5.86 1 Yes Yes 4 6 2 1
L:L:?1 R:R:Y10 5.28 1 Yes Yes 0 6 0 1
R:R:E14 R:R:L277 6.63 1 Yes Yes 6 4 2 2
R:R:E14 R:R:H280 9.85 1 Yes Yes 6 7 2 2
R:R:F173 R:R:I67 2.51 0 Yes No 4 4 1 2
L:L:?1 R:R:S68 4.51 1 Yes No 0 4 0 1
R:R:A82 R:R:F173 4.16 0 No Yes 5 4 2 1
R:R:L86 R:R:Y181 3.52 0 No Yes 3 6 1 2
L:L:?1 R:R:L86 3.12 1 Yes No 0 3 0 1
L:L:?1 R:R:T89 7.75 1 Yes No 0 6 0 1
R:R:I93 R:R:Q90 4.12 1 Yes Yes 7 5 2 2
R:R:N186 R:R:Q90 2.64 0 No Yes 5 5 1 2
R:R:F243 R:R:I93 2.51 1 No Yes 9 7 2 2
R:R:I93 R:R:W247 10.57 1 Yes Yes 7 7 2 1
R:R:E174 R:R:L172 3.98 0 No No 5 4 1 2
R:R:F173 R:R:V177 5.24 0 Yes Yes 4 3 1 2
L:L:?1 R:R:F173 35.69 1 Yes Yes 0 4 0 1
L:L:?1 R:R:E174 2.99 1 Yes No 0 5 0 1
R:R:V177 R:R:Y181 3.79 1 Yes Yes 3 6 2 2
R:R:M182 R:R:V177 3.04 1 Yes Yes 4 3 1 2
R:R:M179 R:R:M182 4.33 1 No Yes 3 4 2 1
R:R:M179 R:R:N254 5.61 1 No Yes 3 5 2 1
R:R:M182 R:R:Y181 3.59 1 Yes Yes 4 6 1 2
R:R:H251 R:R:M182 2.63 1 No Yes 7 4 1 1
R:R:M182 R:R:N254 4.21 1 Yes Yes 4 5 1 1
L:L:?1 R:R:M182 7.43 1 Yes Yes 0 4 0 1
L:L:?1 R:R:N186 5.16 1 Yes No 0 5 0 1
R:R:F187 R:R:H251 16.97 0 Yes No 6 7 2 1
R:R:F243 R:R:W247 11.02 1 No Yes 9 7 2 1
R:R:S279 R:R:W247 4.94 0 No Yes 7 7 2 1
R:R:N282 R:R:W247 5.65 0 No Yes 8 7 2 1
L:L:?1 R:R:W247 3.42 1 Yes Yes 0 7 0 1
L:L:?1 R:R:H251 6.76 1 Yes No 0 7 0 1
R:R:M272 R:R:V253 4.56 1 No No 4 4 1 2
R:R:M272 R:R:N254 2.8 1 No Yes 4 5 1 1
L:L:?1 R:R:N254 4.13 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M272 4.25 1 Yes No 0 4 0 1
L:L:?1 R:R:N273 4.13 1 Yes No 0 4 0 1
R:R:H280 R:R:I276 3.98 1 Yes No 7 5 2 1
L:L:?1 R:R:I276 12.87 1 Yes No 0 5 0 1
R:R:H280 R:R:S279 4.18 1 Yes No 7 7 2 2
L:L:?1 R:R:A64 2.37 1 Yes No 0 6 0 1
L:L:?1 R:R:V85 2.24 1 Yes No 0 5 0 1
R:R:D7 R:R:N273 1.35 0 No No 6 4 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.01
Average Nodes In Shell34.00
Average Hubs In Shell14.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8HDO A Nucleotide Adenosine A2B Homo sapiens BAY 60-6583 - Gs/Beta1/Gamma2 2.87 2023-01-18 10.1038/s41421-022-00503-1

A 2D representation of the interactions of I5D in 8HDO
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:E14 R:R:Y10 14.59 2 Yes Yes 6 6 2 2
R:R:S68 R:R:Y10 6.36 0 No Yes 4 6 1 2
R:R:I276 R:R:Y10 12.09 2 Yes Yes 5 6 1 2
R:R:E14 R:R:I276 5.47 2 Yes Yes 6 5 2 1
R:R:E14 R:R:H280 14.77 2 Yes Yes 6 7 2 2
R:R:C78 R:R:I67 4.91 2 No No 9 4 2 1
R:R:C171 R:R:I67 4.91 2 No No 9 4 2 1
L:L:?1 R:R:I67 8.58 2 Yes No 0 4 0 1
L:L:?1 R:R:S68 11.28 2 Yes No 0 4 0 1
R:R:C171 R:R:C78 7.28 2 No No 9 9 2 2
R:R:F173 R:R:L86 6.09 2 Yes Yes 4 3 1 1
R:R:L86 R:R:Y181 4.69 2 Yes Yes 3 6 1 2
R:R:L86 R:R:M182 8.48 2 Yes Yes 3 4 1 1
L:L:?1 R:R:L86 3.12 2 Yes Yes 0 3 0 1
R:R:T89 R:R:W247 3.64 2 No Yes 6 7 1 1
L:L:?1 R:R:T89 6.64 2 Yes No 0 6 0 1
R:R:I93 R:R:W247 10.57 0 No Yes 7 7 2 1
R:R:F173 R:R:V177 17.04 2 Yes Yes 4 3 1 2
R:R:F173 R:R:M182 7.46 2 Yes Yes 4 4 1 1
L:L:?1 R:R:F173 33.86 2 Yes Yes 0 4 0 1
R:R:E174 R:R:M179 4.06 0 No No 5 3 2 1
R:R:M179 R:R:N254 5.61 2 No No 3 5 1 1
L:L:?1 R:R:M179 4.25 2 Yes No 0 3 0 1
R:R:M182 R:R:Y181 3.59 2 Yes Yes 4 6 1 2
R:R:M182 R:R:N186 7.01 2 Yes No 4 5 1 1
L:L:?1 R:R:M182 9.56 2 Yes Yes 0 4 0 1
R:R:H251 R:R:N186 5.1 2 Yes No 7 5 1 1
L:L:?1 R:R:N186 10.32 2 Yes No 0 5 0 1
R:R:F187 R:R:V191 6.55 2 Yes No 6 7 2 2
R:R:F187 R:R:H251 22.63 2 Yes Yes 6 7 2 1
R:R:H251 R:R:V191 11.07 2 Yes No 7 7 1 2
R:R:F243 R:R:W247 15.03 0 No Yes 9 7 2 1
R:R:C246 R:R:W247 3.92 2 No Yes 8 7 2 1
R:R:C246 R:R:N282 7.87 2 No No 8 8 2 2
R:R:S279 R:R:W247 7.41 0 No Yes 7 7 2 1
R:R:N282 R:R:W247 13.56 2 No Yes 8 7 2 1
L:L:?1 R:R:W247 5.13 2 Yes Yes 0 7 0 1
R:R:N254 R:R:V250 4.43 2 No No 5 5 1 2
L:L:?1 R:R:H251 5.8 2 Yes Yes 0 7 0 1
L:L:?1 R:R:N254 6.19 2 Yes No 0 5 0 1
L:L:?1 R:R:M272 4.25 2 Yes No 0 4 0 1
R:R:H280 R:R:I276 3.98 2 Yes Yes 7 5 2 1
L:L:?1 R:R:I276 4.29 2 Yes Yes 0 5 0 1
R:R:M272 R:R:V253 3.04 0 No No 4 4 1 2
R:R:A82 R:R:F173 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.71
Average Nodes In Shell32.00
Average Hubs In Shell13.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell37.00
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 Links14.50
Average Number Of Links With An Hub5.50
Average Interaction Strength7.86
Average Nodes In Shell33.00
Average Hubs In Shell13.50
Average Links In Shell46.50
Average Links Mediated by Hubs In Shell41.00

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 🔍)