CodeG4C
Name2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Synonyms
Identifier2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
FormulaC24 H29 Cl2 N O3
Molecular Weight450.398
SMILESC[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
PubChem86290953
Formal Charge0
Total Atoms59
Total Chiral Atoms2
Total Bonds61
Total Aromatic Bonds12
Networks4
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This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7CKZ A Amine Dopamine D1 Homo sapiens Dopamine Mevidalen Gs/Beta1/Gamma2 3.1 2021-03-03 10.1016/j.cell.2021.01.028

A 2D representation of the interactions of G4C in 7CKZ
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:F62 R:R:V116 9.18 2 Yes No 8 7 2 2
R:R:F62 R:R:L143 7.31 2 Yes No 8 7 2 1
R:R:A147 R:R:L112 4.73 0 No No 7 5 2 1
R:R:L112 W:W:?1 5.25 0 No Yes 5 0 1 0
R:R:C115 R:R:P206 3.77 0 No No 7 9 1 2
R:R:C115 W:W:?1 4.82 0 No Yes 7 0 1 0
R:R:L143 R:R:V116 5.96 2 No No 7 7 1 2
R:R:V119 R:R:W123 8.58 2 No No 6 4 1 1
R:R:V119 W:W:?1 11.3 2 No Yes 6 0 1 0
R:R:R130 R:R:W123 5 2 Yes No 5 4 1 1
R:R:W123 W:W:?1 15.55 2 No Yes 4 0 1 0
R:R:R130 R:R:S127 5.27 2 Yes No 5 6 1 2
R:R:R130 R:R:R133 5.33 2 Yes No 5 4 1 2
R:R:K134 R:R:R130 4.95 0 No Yes 5 5 2 1
R:R:R130 W:W:?1 5.53 2 Yes Yes 5 0 1 0
R:R:L143 W:W:?1 5.25 2 No Yes 7 0 1 0
R:R:I209 W:W:?1 5.41 0 No Yes 6 0 1 0
R:R:V146 W:W:?1 2.26 0 Yes Yes 3 0 1 0
R:R:S145 R:R:V146 1.62 0 No Yes 4 3 2 1
R:R:I142 R:R:V146 1.54 0 No Yes 1 3 2 1
R:R:L150 R:R:V146 1.49 0 No Yes 4 3 2 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub2.00
Average Interaction Strength6.92
Average Nodes In Shell19.00
Average Hubs In Shell4.00
Average Links In Shell21.00
Average Links Mediated by Hubs In Shell17.00
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
7LJC A Amine Dopamine D1 Homo sapiens PubChem 86764103 Mevidalen Gs/Beta1/Gamma2 3 2021-03-03 10.1038/s41422-021-00482-0

A 2D representation of the interactions of G4C in 7LJC
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:M135 R:R:V58 4.56 0 Yes No 7 6 1 2
R:R:F62 R:R:V116 5.24 1 Yes No 8 7 2 2
R:R:F62 R:R:M135 3.73 1 Yes Yes 8 7 2 1
R:R:F62 R:R:L143 6.09 1 Yes No 8 7 2 1
R:R:L143 R:R:V116 2.98 1 No No 7 7 1 2
R:R:V119 R:R:W123 9.81 0 No No 6 4 2 1
R:R:W123 R:R:Y122 2.89 0 No Yes 4 8 1 2
R:R:S126 R:R:Y122 13.99 0 No Yes 7 8 2 2
R:R:W123 W:W:?1 47.53 0 No Yes 4 0 1 0
R:R:S126 R:R:S127 3.26 0 No No 7 6 2 1
R:R:S127 W:W:?1 3.42 0 No Yes 6 0 1 0
R:R:K134 R:R:R130 3.71 1 No No 5 5 1 1
R:R:R130 W:W:?1 35.03 1 No Yes 5 0 1 0
R:R:M135 R:R:Y131 9.58 0 Yes Yes 7 7 1 2
R:R:K134 W:W:?1 13.91 1 No Yes 5 0 1 0
R:R:M135 W:W:?1 3.22 0 Yes Yes 7 0 1 0
R:R:K138 R:R:T136 3 1 No No 4 8 1 2
R:R:I142 R:R:K138 2.91 1 No No 1 4 1 1
R:R:K138 W:W:?1 7.49 1 No Yes 4 0 1 0
R:R:A139 W:W:?1 9.56 0 No Yes 6 0 1 0
R:R:I142 W:W:?1 7.58 1 No Yes 1 0 1 0
R:R:L143 W:W:?1 4.2 1 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub1.00
Average Interaction Strength14.66
Average Nodes In Shell18.00
Average Hubs In Shell5.00
Average Links In Shell22.00
Average Links Mediated by Hubs In Shell16.00
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
7LJD A Amine Dopamine D1 Homo sapiens Dopamine Mevidalen Gs/Beta1/Gamma1 3.2 2021-03-03 10.1038/s41422-021-00482-0

A 2D representation of the interactions of G4C in 7LJD
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:F62 R:R:L143 6.09 0 Yes No 8 7 2 1
R:R:V119 R:R:W123 8.58 0 No No 6 4 2 1
R:R:L143 R:R:W123 3.42 12 No No 7 4 1 1
R:R:W123 W:W:?1 44.07 12 No Yes 4 0 1 0
R:R:S127 W:W:?1 3.42 0 No Yes 6 0 1 0
R:R:K134 R:R:R130 6.19 12 No No 5 5 1 1
R:R:R130 W:W:?1 30.42 12 No Yes 5 0 1 0
R:R:K134 W:W:?1 9.63 12 No Yes 5 0 1 0
R:R:K138 R:R:T136 3 12 No No 4 8 1 2
R:R:I142 R:R:K138 2.91 12 No No 1 4 1 1
R:R:K138 W:W:?1 6.42 12 No Yes 4 0 1 0
R:R:A139 W:W:?1 10.76 0 No Yes 6 0 1 0
R:R:I142 W:W:?1 8.66 12 No Yes 1 0 1 0
R:R:L143 W:W:?1 5.25 12 No Yes 7 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub0.00
Average Interaction Strength14.83
Average Nodes In Shell12.00
Average Hubs In Shell2.00
Average Links In Shell14.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7X2F A Amine Dopamine D1 Homo sapiens Dopamine Mevidalen Gs/Beta1/Gamma2 3 2022-06-15 10.1038/s41467-022-30929-w

A 2D representation of the interactions of G4C in 7X2F
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:F62 R:R:V116 3.93 13 Yes No 8 7 2 2
R:R:F62 R:R:L143 3.65 13 Yes No 8 7 2 1
R:R:L143 R:R:V116 2.98 13 No No 7 7 1 2
R:R:V119 R:R:W123 8.58 0 No No 6 4 2 1
R:R:W123 W:W:?1 35.43 0 No Yes 4 0 1 0
R:R:R130 R:R:S127 6.59 13 Yes No 5 6 1 1
R:R:S127 W:W:?1 6.84 13 No Yes 6 0 1 0
R:R:K134 R:R:R130 9.9 13 No Yes 5 5 1 1
R:R:R130 W:W:?1 22.12 13 Yes Yes 5 0 1 0
R:R:K134 W:W:?1 11.77 13 No Yes 5 0 1 0
R:R:K138 R:R:T136 12.01 0 No No 4 8 1 2
R:R:K138 W:W:?1 10.7 0 No Yes 4 0 1 0
R:R:A139 W:W:?1 9.56 0 No Yes 6 0 1 0
R:R:I142 W:W:?1 5.41 0 No Yes 1 0 1 0
R:R:L143 W:W:?1 6.3 13 No Yes 7 0 1 0
R:R:R130 R:R:R133 2.13 13 Yes No 5 4 1 2
R:R:I142 R:R:V146 1.54 0 No No 1 3 1 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub1.00
Average Interaction Strength13.52
Average Nodes In Shell15.00
Average Hubs In Shell3.00
Average Links In Shell17.00
Average Links Mediated by Hubs In Shell13.00
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 Links8.25
Average Number Of Links With An Hub1.00
Average Interaction Strength12.48
Average Nodes In Shell16.00
Average Hubs In Shell3.50
Average Links In Shell18.50
Average Links Mediated by Hubs In Shell13.75

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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 🔍)