CodeH8I
Name[2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
Synonyms
Identifier[2-[2,5-bis(chloranyl)phenoxy]pyridin-3-yl]-(3,4-dihydro-2~{H}-quinolin-1-yl)methanone
FormulaC21 H16 Cl2 N2 O2
Molecular Weight399.27
SMILESc1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl
PubChem46195848
Formal Charge0
Total Atoms43
Total Chiral Atoms0
Total Bonds46
Total Aromatic Bonds18
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
7XTQ A Steroid Bile acid GPBA Homo sapiens R399 - Gs/Beta1/Gamma2 3.2 2022-07-06 10.1073/pnas.2117054119

A 2D representation of the interactions of H8I in 7XTQ
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:S95 R:R:T64 6.4 2 No Yes 5 8 2 2
R:R:F96 R:R:T64 3.89 2 Yes Yes 6 8 1 2
R:R:L71 R:R:S270 3 2 No No 7 8 1 1
L:L:?1 R:R:L71 4.59 2 Yes No 0 7 0 1
R:R:L74 R:R:W75 4.56 2 No Yes 5 4 1 1
R:R:L74 R:R:Y89 4.69 2 No No 5 5 1 2
L:L:?1 R:R:L74 12.63 2 Yes No 0 5 0 1
R:R:L266 R:R:W75 3.42 2 No Yes 7 4 1 1
L:L:?1 R:R:W75 13.23 2 Yes Yes 0 4 0 1
R:R:F161 R:R:Y89 5.16 0 Yes No 5 5 1 2
R:R:F161 R:R:L90 6.09 0 Yes No 5 5 1 2
R:R:L97 R:R:N93 4.12 0 No Yes 7 6 2 1
R:R:N93 R:R:Y165 5.81 2 Yes Yes 6 7 1 2
R:R:E169 R:R:N93 10.52 2 Yes Yes 6 6 1 1
L:L:?1 R:R:N93 4.56 2 Yes Yes 0 6 0 1
R:R:F96 R:R:S95 6.61 2 Yes No 6 5 1 2
R:R:F96 R:R:Y240 9.28 2 Yes Yes 6 7 1 1
R:R:F96 R:R:S270 6.61 2 Yes No 6 8 1 1
L:L:?1 R:R:F96 13.13 2 Yes Yes 0 6 0 1
R:R:F138 R:R:Y165 7.22 2 Yes Yes 5 7 2 2
R:R:E169 R:R:F138 3.5 2 Yes Yes 6 5 1 2
R:R:Q158 R:R:Y251 6.76 2 No Yes 3 4 2 1
R:R:F161 R:R:I160 5.02 0 Yes No 5 5 1 2
R:R:F161 R:R:Y165 7.22 0 Yes Yes 5 7 1 2
L:L:?1 R:R:F161 6.06 2 Yes Yes 0 5 0 1
R:R:E169 R:R:Y165 12.35 2 Yes Yes 6 7 1 2
R:R:E169 R:R:L166 6.63 2 Yes No 6 5 1 1
R:R:L166 R:R:Y251 8.21 2 No Yes 5 4 1 1
L:L:?1 R:R:L166 5.74 2 Yes No 0 5 0 1
L:L:?1 R:R:E169 8.79 2 Yes Yes 0 6 0 1
R:R:W237 R:R:Y240 6.75 0 Yes Yes 8 7 2 1
R:R:L244 R:R:Y240 4.69 0 No Yes 5 7 2 1
R:R:A273 R:R:Y240 5.34 0 No Yes 9 7 2 1
L:L:?1 R:R:Y240 4.86 2 Yes Yes 0 7 0 1
R:R:L266 R:R:T243 4.42 2 No No 7 5 1 2
L:L:?1 R:R:S247 12.45 2 Yes No 0 5 0 1
L:L:?1 R:R:Y251 3.89 2 Yes Yes 0 4 0 1
L:L:?1 R:R:L266 3.44 2 Yes No 0 7 0 1
L:L:?1 R:R:S270 4.98 2 Yes No 0 8 0 1
R:R:A163 R:R:Y251 2.67 0 No Yes 4 4 2 1
R:R:A250 R:R:W75 2.59 0 No Yes 4 4 2 1
R:R:L71 R:R:P72 1.64 2 No No 7 6 1 2
R:R:A139 R:R:N93 1.56 0 No Yes 7 6 2 1
R:R:L263 R:R:W75 1.14 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.57
Average Nodes In Shell32.00
Average Hubs In Shell12.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00
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 Hub7.00
Average Interaction Strength7.57
Average Nodes In Shell32.00
Average Hubs In Shell12.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)