Code2CU
Name3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide
SynonymsLY2119620 positive allosteric modulator of M2/M4 receptor
Identifier3-azanyl-5-chloranyl-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethoxy]thieno[2,3-b]pyridine-2-carboxamide
FormulaC19 H24 Cl N5 O3 S
Molecular Weight437.944
SMILESCc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
PubChem57664406
Formal Charge0
Total Atoms53
Total Chiral Atoms0
Total Bonds56
Total Aromatic Bonds10
Networks5
 missing image

This ligand is also present in the following 5 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
4MQT A Amine Acetylcholine (muscarinic) M2 Homo sapiens Iperoxo LY2119620 - 3.7 2013-11-27 10.1038/nature12735

A 2D representation of the interactions of 2CU in 4MQT
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:T84 R:R:Y80 7.49 1 No Yes 7 8 2 1
R:R:W99 R:R:Y80 5.79 1 Yes Yes 7 8 2 1
R:R:T423 R:R:Y80 6.24 1 No Yes 6 8 2 1
R:R:Y426 R:R:Y80 19.86 1 Yes Yes 7 8 1 1
R:R:W427 R:R:Y80 5.79 1 Yes Yes 9 8 2 1
R:R:Y430 R:R:Y80 5.96 1 Yes Yes 9 8 2 1
R:R:Y80 W:W:?2 10.34 1 Yes Yes 8 0 1 0
R:R:W89 R:R:Y83 11.58 1 Yes Yes 9 7 2 1
R:R:E175 R:R:Y83 11.22 0 No Yes 5 7 2 1
R:R:C176 R:R:Y83 5.38 1 No Yes 9 7 2 1
R:R:Y83 W:W:?2 5.17 1 Yes Yes 7 0 1 0
R:R:T423 R:R:T84 6.28 1 No No 6 7 2 2
R:R:W89 R:R:W99 13.12 1 Yes Yes 9 7 2 2
R:R:C176 R:R:W89 14.37 1 No Yes 9 9 2 2
R:R:Y104 R:R:Y403 7.94 1 Yes Yes 8 8 2 2
R:R:Y104 R:R:Y426 4.96 1 Yes Yes 8 7 2 1
L:L:?1 R:R:Y104 18.4 1 Yes Yes 0 8 2 2
R:R:E172 R:R:E175 5.07 0 No No 1 5 2 2
R:R:E172 R:R:Y177 6.73 0 No No 1 4 2 1
R:R:Y177 W:W:?2 24.13 0 No Yes 4 0 1 0
R:R:W422 R:R:Y403 4.82 1 Yes Yes 6 8 1 2
R:R:Y403 R:R:Y426 4.96 1 Yes Yes 8 7 2 1
L:L:?1 R:R:Y403 14.22 1 Yes Yes 0 8 2 2
R:R:M406 R:R:W422 4.65 0 No Yes 7 6 2 1
R:R:I417 R:R:N410 12.74 1 Yes No 7 4 2 1
R:R:N410 R:R:W422 4.52 1 No Yes 4 6 1 1
R:R:N410 W:W:?2 8.08 1 No Yes 4 0 1 0
R:R:I417 R:R:W422 7.05 1 Yes Yes 7 6 2 1
R:R:N419 W:W:?2 13.12 0 No Yes 4 0 1 0
R:R:W422 W:W:?2 31.82 1 Yes Yes 6 0 1 0
L:L:?1 R:R:Y426 9.2 1 Yes Yes 0 7 2 1
R:R:Y426 W:W:?2 4.31 1 Yes Yes 7 0 1 0
R:R:W427 R:R:Y430 4.82 1 Yes Yes 9 9 2 2
R:R:A414 R:R:P415 3.74 0 No No 3 4 1 2
R:R:A414 W:W:?2 2.32 0 No Yes 3 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub4.00
Average Interaction Strength12.41
Average Nodes In Shell24.00
Average Hubs In Shell13.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell31.00
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
6OIK A Amine Acetylcholine (muscarinic) M2 Homo sapiens Iperoxo LY2119620 chim(NtGi1-Go)/Beta1/Gamma2 3.6 2019-05-08 10.1126/science.aaw5188

A 2D representation of the interactions of 2CU in 6OIK
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:T423 R:R:Y80 2.5 2 No Yes 6 8 2 1
R:R:Y426 R:R:Y80 14.89 2 Yes Yes 7 8 2 1
R:R:W427 R:R:Y80 3.86 2 No Yes 9 8 2 1
R:R:Y430 R:R:Y80 2.98 2 Yes Yes 9 8 2 1
R:R:Y80 W:W:?2 6.03 2 Yes Yes 8 0 1 0
R:R:W89 R:R:Y83 6.75 2 Yes Yes 9 7 2 1
R:R:C176 R:R:Y83 2.69 2 Yes Yes 9 7 2 1
R:R:Y83 W:W:?2 6.03 2 Yes Yes 7 0 1 0
R:R:T84 W:W:?2 6.5 0 No Yes 7 0 1 0
R:R:C176 R:R:W89 5.22 2 Yes Yes 9 9 2 2
R:R:V171 R:R:Y177 15.14 0 No No 4 4 2 1
R:R:Y177 W:W:?2 37.06 0 No Yes 4 0 1 0
R:R:F181 R:R:V407 2.62 2 Yes No 5 8 1 2
R:R:F181 R:R:N410 12.08 2 Yes No 5 4 1 2
R:R:F181 R:R:W422 5.01 2 Yes Yes 5 6 1 1
R:R:F181 W:W:?2 19.7 2 Yes Yes 5 0 1 0
R:R:I417 R:R:N410 14.16 2 Yes No 7 4 2 2
R:R:N410 R:R:W422 12.43 2 No Yes 4 6 2 1
R:R:I417 R:R:W422 4.7 2 Yes Yes 7 6 2 1
R:R:N419 R:R:W422 5.65 2 No Yes 4 6 1 1
R:R:N419 W:W:?2 7.07 2 No Yes 4 0 1 0
R:R:V421 R:R:W422 2.45 0 No Yes 5 6 2 1
R:R:W422 W:W:?2 48.57 2 Yes Yes 6 0 1 0
R:R:T423 R:R:W427 8.49 2 No No 6 9 2 2
R:R:Y426 R:R:Y430 10.92 2 Yes Yes 7 9 2 2
R:R:E175 R:R:Y83 2.24 0 Yes Yes 5 7 2 1
R:R:E175 R:R:Y177 2.24 0 Yes No 5 4 2 1
R:R:T84 R:R:V85 1.59 0 No No 7 6 1 2
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub4.00
Average Interaction Strength18.71
Average Nodes In Shell21.00
Average Hubs In Shell11.00
Average Links In Shell28.00
Average Links Mediated by Hubs In Shell25.00
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
6U1N A Amine Acetylcholine (muscarinic) M2 Homo sapiens - LY2119620 Arrestin2 4 2020-02-26 10.1038/s41586-020-1954-0

A 2D representation of the interactions of 2CU in 6U1N
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:T84 R:R:Y80 8.74 1 No Yes 7 8 2 1
R:R:W99 R:R:Y80 7.72 1 Yes Yes 7 8 2 1
R:R:T423 R:R:Y80 8.74 1 No Yes 6 8 2 1
R:R:Y426 R:R:Y80 47.66 1 Yes Yes 7 8 2 1
R:R:W427 R:R:Y80 7.72 1 Yes Yes 9 8 2 1
R:R:Y430 R:R:Y80 15.89 1 Yes Yes 9 8 2 1
R:R:Y80 W:W:?1 5.17 1 Yes Yes 8 0 1 0
R:R:T423 R:R:T84 12.56 1 No No 6 7 2 2
R:R:T84 R:R:W427 14.55 1 No Yes 7 9 2 2
R:R:W99 R:R:Y426 3.86 1 Yes Yes 7 7 2 2
R:R:I178 R:R:Y104 7.25 0 No Yes 7 8 1 2
R:R:F181 R:R:T170 9.08 1 Yes No 5 5 1 2
R:R:V171 R:R:Y177 8.83 0 No No 4 4 2 1
R:R:F181 R:R:V171 9.18 1 Yes No 5 4 1 2
R:R:E175 R:R:Y177 23.57 1 No No 5 4 1 1
R:R:E175 R:R:N419 7.89 1 No No 5 4 1 1
R:R:E175 W:W:?1 6.82 1 No Yes 5 0 1 0
R:R:Y177 W:W:?1 72.4 1 No Yes 4 0 1 0
R:R:F180 R:R:I178 7.54 16 Yes No 7 7 2 1
R:R:I178 W:W:?1 4.2 0 No Yes 7 0 1 0
R:R:F181 R:R:S182 9.25 1 Yes No 5 6 1 2
R:R:F181 R:R:N410 10.87 1 Yes Yes 5 4 1 1
R:R:F181 W:W:?1 12.54 1 Yes Yes 5 0 1 0
R:R:A414 R:R:N410 3.13 1 No Yes 3 4 1 1
R:R:N410 R:R:W422 6.78 1 Yes No 4 6 1 1
R:R:N410 W:W:?1 19.18 1 Yes Yes 4 0 1 0
R:R:A414 W:W:?1 5.79 1 No Yes 3 0 1 0
R:R:I417 R:R:W422 14.09 0 No No 7 6 2 1
R:R:N419 R:R:T420 4.39 1 No No 4 4 1 2
R:R:N419 W:W:?1 3.03 1 No Yes 4 0 1 0
R:R:W422 W:W:?1 70.34 1 No Yes 6 0 1 0
R:R:T423 R:R:W427 9.7 1 No Yes 6 9 2 2
R:R:W427 R:R:Y426 3.86 1 Yes Yes 9 7 2 2
R:R:Y426 R:R:Y430 43.69 1 Yes Yes 7 9 2 2
R:R:A414 R:R:P415 1.87 1 No No 3 4 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength22.16
Average Nodes In Shell24.00
Average Hubs In Shell10.00
Average Links In Shell35.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7T94 A Amine Acetylcholine (muscarinic) M2 Homo Sapiens Acetylcholine PubChem 57664406 chim(NtGi1-Go)/Beta1/Gamma2 3.16 2023-01-25 10.1038/s41467-022-35726-z

A 2D representation of the interactions of 2CU in 7T94
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:Y80 R:R:Y83 6.95 1 Yes Yes 8 7 1 1
R:R:W99 R:R:Y80 3.86 0 Yes Yes 7 8 2 1
R:R:Y426 R:R:Y80 13.9 1 Yes Yes 7 8 1 1
R:R:W427 R:R:Y80 4.82 1 Yes Yes 9 8 2 1
R:R:Y80 W:W:?1 7.76 1 Yes Yes 8 0 1 0
R:R:W89 R:R:Y83 8.68 1 Yes Yes 9 7 2 1
R:R:E175 R:R:Y83 6.73 1 Yes Yes 5 7 1 1
R:R:Y83 W:W:?1 6.89 1 Yes Yes 7 0 1 0
R:R:T423 R:R:T84 3.14 0 No No 6 7 1 2
R:R:W89 R:R:W99 11.25 1 Yes Yes 9 7 2 2
R:R:D103 R:R:Y426 2.3 1 Yes Yes 9 7 2 1
R:R:D103 R:R:Y430 3.45 1 Yes Yes 9 9 2 2
L:L:?1 R:R:D103 11.86 1 Yes Yes 0 9 2 2
R:R:V171 R:R:Y177 12.62 0 No No 4 4 2 1
R:R:E175 R:R:Y177 2.24 1 Yes No 5 4 1 1
R:R:E175 R:R:N419 9.2 1 Yes No 5 4 1 1
R:R:E175 W:W:?1 5.85 1 Yes Yes 5 0 1 0
R:R:Y177 W:W:?1 8.62 1 No Yes 4 0 1 0
R:R:F181 R:R:S182 5.28 0 No No 5 6 1 2
R:R:F181 R:R:N183 2.42 0 No No 5 7 1 2
R:R:F181 W:W:?1 10.75 0 No Yes 5 0 1 0
R:R:I417 R:R:N410 11.33 1 Yes No 7 4 2 1
R:R:N410 R:R:W422 9.04 1 No Yes 4 6 1 1
R:R:N410 W:W:?1 7.07 1 No Yes 4 0 1 0
R:R:I417 R:R:W422 19.97 1 Yes Yes 7 6 2 1
R:R:N419 R:R:W422 5.65 1 No Yes 4 6 1 1
R:R:N419 W:W:?1 18.17 1 No Yes 4 0 1 0
R:R:W422 W:W:?1 64.47 1 Yes Yes 6 0 1 0
R:R:T423 W:W:?1 4.33 0 No Yes 6 0 1 0
R:R:Y426 R:R:Y430 6.95 1 Yes Yes 7 9 1 2
L:L:?1 R:R:Y426 8.2 1 Yes Yes 0 7 2 1
R:R:Y426 W:W:?1 6.03 1 Yes Yes 7 0 1 0
R:R:W427 R:R:Y430 5.79 1 Yes Yes 9 9 2 2
L:L:?1 R:R:Y430 3.07 1 Yes Yes 0 9 2 2
R:R:E175 R:R:G174 1.64 1 Yes No 5 3 1 2
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength13.99
Average Nodes In Shell23.00
Average Hubs In Shell13.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell31.00
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
7V68 A Amine Acetylcholine (muscarinic) M4 Homo sapiens Iperoxo PubChem 57664406 Gi1/Beta1/Gamma2 3.4 2022-05-11 10.1038/s41467-022-30595-y

A 2D representation of the interactions of 2CU in 7V68
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:Y439 R:R:Y89 11.91 0 No Yes 7 8 1 2
R:R:F186 R:R:Y92 10.32 0 No No 4 8 1 2
R:R:F186 R:R:Q184 5.86 0 No No 4 5 1 2
R:R:F186 W:W:?1 48.35 0 No Yes 4 0 1 0
R:R:Y416 R:R:Y439 6.95 0 No No 9 7 2 1
R:R:M419 R:R:W435 4.65 0 No Yes 7 6 2 1
R:R:Q427 W:W:?1 13.7 0 No Yes 3 0 1 0
R:R:I430 R:R:W435 7.05 0 No Yes 6 6 2 1
R:R:D432 W:W:?1 4.99 0 No Yes 3 0 1 0
R:R:W435 W:W:?1 24.28 0 Yes Yes 6 0 1 0
R:R:Y439 W:W:?1 6.03 0 No Yes 7 0 1 0
R:R:D432 R:R:T433 2.89 0 No No 3 4 1 2
R:R:N423 R:R:W435 2.26 0 No Yes 5 6 2 1
StatisticsValue
Average Number Of Links5.00
Average Number Of Links With An Hub1.00
Average Interaction Strength19.47
Average Nodes In Shell14.00
Average Hubs In Shell3.00
Average Links In Shell13.00
Average Links Mediated by Hubs In Shell9.00
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 Links7.80
Average Number Of Links With An Hub3.40
Average Interaction Strength17.35
Average Nodes In Shell21.20
Average Hubs In Shell10.00
Average Links In Shell29.20
Average Links Mediated by Hubs In Shell24.80

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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 🔍)