CodeU7D
Name1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SynonymsCHEMBL2134995
Identifier1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
FormulaC14 H12 F3 N3 S
Molecular Weight311.325
SMILESCc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F
PubChem848971
Formal Charge0
Total Atoms33
Total Chiral Atoms0
Total Bonds34
Total Aromatic Bonds12
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
8W8R A Orphan A orphans GPR101 Homo Sapiens - AA-14 chim(NtGi1-Gs)/Beta1/Gamma2 3.3 2024-01-03 10.1038/s41589-023-01456-6

A 2D representation of the interactions of U7D in 8W8R
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:R34 R:R:T437 6.47 12 No No 6 6 2 2
R:R:R34 R:R:W441 4 12 No Yes 6 8 2 1
R:R:V37 R:R:W441 9.81 12 Yes Yes 5 8 1 1
R:R:V37 W:W:?1 4.97 12 Yes No 5 0 1 0
R:R:T437 R:R:W441 4.85 12 No Yes 6 8 2 1
R:R:W441 W:W:?1 15.19 12 Yes No 8 0 1 0
R:R:F41 R:R:V37 2.62 0 No Yes 7 5 2 1
R:R:L38 R:R:W441 2.28 0 No Yes 7 8 2 1
R:R:I33 R:R:V37 1.54 0 No Yes 4 5 2 1
StatisticsValue
Average Number Of Links2.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.08
Average Nodes In Shell8.00
Average Hubs In Shell2.00
Average Links In Shell9.00
Average Links Mediated by Hubs In Shell8.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of U7D in 8W8R
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:F96 W:W:?2 24.36 0 No No 4 0 1 0
R:R:N100 W:W:?2 13.73 0 No No 8 0 1 0
R:R:F103 W:W:?2 10.15 0 No No 5 0 1 0
R:R:F96 R:R:L95 2.44 0 No No 4 5 1 2
R:R:F103 R:R:L99 2.44 0 No No 5 7 1 2
StatisticsValue
Average Number Of Links3.00
Average Number Of Links With An Hub0.00
Average Interaction Strength16.08
Average Nodes In Shell6.00
Average Hubs In Shell0.00
Average Links In Shell5.00
Average Links Mediated by Hubs In Shell0.00
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
8W8S A Orphan A orphans GPR101 Homo Sapiens - AA-14 - 3.3 2024-01-03 10.1038/s41589-023-01456-6

A 2D representation of the interactions of U7D in 8W8S
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:R34 R:R:T437 2.59 5 No No 6 6 2 2
R:R:R34 R:R:W441 3 5 No Yes 6 8 2 1
R:R:V37 R:R:W441 8.58 0 No Yes 5 8 2 1
R:R:T437 R:R:W441 7.28 5 No Yes 6 8 2 1
R:R:W441 W:W:?1 32.11 5 Yes No 8 0 1 0
StatisticsValue
Average Number Of Links1.00
Average Number Of Links With An Hub1.00
Average Interaction Strength32.11
Average Nodes In Shell5.00
Average Hubs In Shell1.00
Average Links In Shell5.00
Average Links Mediated by Hubs In Shell4.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of U7D in 8W8S
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:F96 R:R:L99 4.87 0 No No 4 7 1 2
R:R:F96 W:W:?2 9.36 0 No No 4 0 1 0
R:R:N100 W:W:?2 14.08 0 No No 8 0 1 0
R:R:F96 R:R:L95 1.22 0 No No 4 5 1 2
StatisticsValue
Average Number Of Links2.00
Average Number Of Links With An Hub0.00
Average Interaction Strength11.72
Average Nodes In Shell5.00
Average Hubs In Shell0.00
Average Links In Shell4.00
Average Links Mediated by Hubs In Shell0.00
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 Links2.00
Average Number Of Links With An Hub0.75
Average Interaction Strength17.50
Average Nodes In Shell6.00
Average Hubs In Shell0.75
Average Links In Shell5.75
Average Links Mediated by Hubs In Shell3.00

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 🔍)