CodeEN6
NameN-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
Synonyms
Identifier~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
FormulaC24 H22 F3 N3 O3 S
Molecular Weight489.51
SMILESCc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO
PubChem69921479
Formal Charge0
Total Atoms56
Total Chiral Atoms0
Total Bonds59
Total Aromatic Bonds21
Networks2
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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
6LI0 A Orphan A orphans GPR52 Homo sapiens - GTPL9804 - 2.2 2020-02-26 10.1038/s41586-020-2019-0

A 2D representation of the interactions of EN6 in 6LI0
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:H25 R:R:Y34 15.24 0 No No 6 3 2 1
R:R:C27 R:R:C40 7.28 1 No No 6 4 2 1
R:R:C27 R:R:E43 7.6 1 No Yes 6 5 2 2
R:R:E43 R:R:P28 11 1 Yes No 5 7 2 1
R:R:F300 R:R:P28 8.67 1 Yes No 4 7 1 1
R:R:P28 W:W:?1 9.8 1 No Yes 7 0 1 0
R:R:E43 R:R:L29 11.93 1 Yes Yes 5 5 2 2
R:R:F300 R:R:L29 7.31 1 Yes Yes 4 5 1 2
R:R:E191 R:R:Y34 4.49 0 No No 3 3 2 1
R:R:Y34 W:W:?1 13.99 0 No Yes 3 0 1 0
R:R:C40 R:R:E43 10.64 1 No Yes 4 5 1 2
R:R:C40 W:W:?1 7.89 1 No Yes 4 0 1 0
R:R:E43 R:R:F300 9.33 1 Yes Yes 5 4 2 1
R:R:I47 R:R:T98 7.6 1 No No 5 6 1 2
R:R:F300 R:R:I47 5.02 1 Yes No 4 5 1 1
R:R:I47 W:W:?1 10.65 1 No Yes 5 0 1 0
R:R:C94 R:R:F117 4.19 0 No Yes 7 5 2 1
R:R:F117 R:R:P97 7.22 1 Yes No 5 4 1 2
R:R:F190 R:R:P97 4.33 0 Yes No 3 4 2 2
R:R:I189 R:R:L101 4.28 1 Yes No 4 4 1 2
R:R:F117 R:R:I121 7.54 1 Yes No 5 6 1 2
R:R:F117 R:R:I189 5.02 1 Yes Yes 5 4 1 1
R:R:F117 W:W:?1 4.24 1 Yes Yes 5 0 1 0
R:R:H186 R:R:I121 14.58 1 Yes No 2 6 2 2
R:R:D188 R:R:K182 9.68 0 Yes No 4 3 1 2
R:R:D188 R:R:Y185 5.75 0 Yes Yes 4 7 1 2
R:R:Y185 R:R:Y281 4.96 1 Yes Yes 7 6 2 2
R:R:H186 R:R:Y281 7.62 1 Yes Yes 2 6 2 2
R:R:H186 R:R:T303 4.11 1 Yes No 2 5 2 1
R:R:D188 W:W:?1 4.05 0 Yes Yes 4 0 1 0
R:R:F190 R:R:I189 7.54 0 Yes Yes 3 4 2 1
R:R:I189 W:W:?1 10.65 1 Yes Yes 4 0 1 0
R:R:T303 R:R:Y281 7.49 1 No Yes 5 6 1 2
R:R:F300 W:W:?1 11.51 1 Yes Yes 4 0 1 0
R:R:T303 W:W:?1 9.53 1 No Yes 5 0 1 0
R:R:A194 R:R:D188 3.09 0 No Yes 4 4 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.15
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell32.00
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
8HMP A Orphan A orphans GPR52 Homo sapiens - PubChem 69921479 Gs/Beta1/Gamma2 2.77 2023-06-21 10.1002/mco2.260

A 2D representation of the interactions of EN6 in 8HMP
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:S26 R:R:Y34 5.09 2 No Yes 8 3 1 1
R:R:P296 R:R:S26 7.13 0 No No 2 8 2 1
R:R:S26 W:W:?1 3.73 2 No Yes 8 0 1 0
R:R:C40 R:R:Y34 5.38 2 Yes Yes 4 3 2 1
R:R:E43 R:R:Y34 6.73 2 Yes Yes 5 3 2 1
R:R:Y34 W:W:?1 13.99 2 Yes Yes 3 0 1 0
R:R:D38 R:R:E191 5.2 2 No No 1 3 1 1
R:R:D38 W:W:?1 6.08 2 No Yes 1 0 1 0
R:R:C40 R:R:E43 4.56 2 Yes Yes 4 5 2 2
R:R:E43 R:R:F300 11.66 2 Yes Yes 5 4 2 1
R:R:I47 R:R:T98 4.56 2 No No 5 6 1 2
R:R:F300 R:R:I47 5.02 2 Yes No 4 5 1 1
R:R:I47 W:W:?1 5.68 2 No Yes 5 0 1 0
R:R:C94 R:R:I121 4.91 0 No Yes 7 6 1 2
R:R:C94 W:W:?1 3.95 0 No Yes 7 0 1 0
R:R:F117 R:R:G118 4.52 2 Yes No 5 5 1 2
R:R:F117 R:R:I121 8.79 2 Yes Yes 5 6 1 2
R:R:F117 R:R:I189 8.79 2 Yes Yes 5 4 1 1
R:R:F117 R:R:F190 8.57 2 Yes Yes 5 3 1 2
R:R:F117 W:W:?1 5.45 2 Yes Yes 5 0 1 0
R:R:H186 R:R:I121 11.93 2 Yes Yes 2 6 2 2
R:R:D188 R:R:K182 4.15 0 Yes No 4 3 1 2
R:R:D188 R:R:Y185 4.6 0 Yes Yes 4 7 1 2
R:R:Y185 R:R:Y281 7.94 2 Yes Yes 7 6 2 2
R:R:H186 R:R:Y281 5.44 2 Yes Yes 2 6 2 2
R:R:H186 R:R:T303 6.85 2 Yes No 2 5 2 1
R:R:H186 R:R:I307 5.3 2 Yes No 2 6 2 1
R:R:A194 R:R:D188 4.63 0 No Yes 4 4 2 1
R:R:D188 W:W:?1 5.4 0 Yes Yes 4 0 1 0
R:R:F190 R:R:I189 12.56 2 Yes Yes 3 4 2 1
R:R:I189 W:W:?1 10.65 2 Yes Yes 4 0 1 0
R:R:E191 W:W:?1 5.27 2 No Yes 3 0 1 0
R:R:T303 R:R:Y281 7.49 2 No Yes 5 6 1 2
R:R:F300 W:W:?1 9.69 2 Yes Yes 4 0 1 0
R:R:T303 W:W:?1 3.67 2 No Yes 5 0 1 0
R:R:I307 W:W:?1 4.26 0 No Yes 6 0 1 0
R:R:I189 R:R:P97 3.39 2 Yes No 4 4 1 2
R:R:F117 R:R:G187 3.01 2 Yes No 5 4 1 2
R:R:L102 R:R:T44 2.95 0 No Yes 4 6 2 1
R:R:T44 R:R:V45 1.59 0 Yes No 6 6 1 2
R:R:I41 R:R:T44 1.52 0 No Yes 6 6 2 1
R:R:T44 W:W:?1 1.47 0 Yes Yes 6 0 1 0
R:R:F300 R:R:L301 1.22 2 Yes No 4 3 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength6.10
Average Nodes In Shell32.00
Average Hubs In Shell14.00
Average Links In Shell43.00
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 Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength7.62
Average Nodes In Shell29.00
Average Hubs In Shell12.50
Average Links In Shell39.50
Average Links Mediated by Hubs In Shell36.00

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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 🔍)