CodeIX8
Name7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
Synonyms
Identifier7-methyl-~{N}-[(2~{R})-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
FormulaC26 H28 N4 O2
Molecular Weight428.526
SMILESCc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4ccccc4
PubChem25101223
Formal Charge0
Total Atoms60
Total Chiral Atoms1
Total Bonds63
Total Aromatic Bonds22
Networks4
 missing image

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
8J6P A Alicarboxylic acid Hydroxycarboxylic acid HCA2 Homo Sapiens Niacin Compound 9n Gi1/Beta1/Gamma2 2.55 2023-12-06 10.1038/s41467-023-43537-z

A 2D representation of the interactions of IX8 in 8J6P
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:E190 R:R:F180 4.66 2 Yes Yes 4 3 1 2
R:R:F180 R:R:R251 3.21 2 Yes Yes 3 5 2 2
R:R:I182 R:R:I254 10.3 2 Yes Yes 3 4 2 2
R:R:I182 R:R:L258 4.28 2 Yes Yes 3 3 2 1
R:R:I182 R:R:Y269 6.04 2 Yes Yes 3 2 2 2
R:R:G262 R:R:H184 3.18 0 No No 4 3 2 1
R:R:H184 R:R:T263 6.85 0 No No 3 3 1 2
R:R:H184 W:W:?1 12.02 0 No Yes 3 0 1 0
R:R:F186 W:W:?1 8.35 0 No Yes 4 0 1 0
R:R:E190 R:R:R251 11.63 2 Yes Yes 4 5 1 2
R:R:E190 R:R:F255 5.83 2 Yes Yes 4 5 1 1
R:R:E190 W:W:?1 7.43 2 Yes Yes 4 0 1 0
R:R:A191 W:W:?1 2.95 0 No Yes 3 0 1 0
R:R:I252 R:R:L194 4.28 0 No No 6 4 2 1
R:R:F255 R:R:L194 7.31 2 Yes No 5 4 1 1
R:R:L194 W:W:?1 9.49 2 No Yes 4 0 1 0
R:R:F197 R:R:F198 10.72 2 Yes No 8 5 2 1
R:R:F197 R:R:V248 9.18 2 Yes No 8 8 2 2
R:R:F198 R:R:V248 3.93 2 No No 5 8 1 2
R:R:F198 W:W:?1 3.8 2 No Yes 5 0 1 0
R:R:I254 R:R:R251 6.26 2 Yes Yes 4 5 2 2
R:R:F255 R:R:R251 10.69 2 Yes Yes 5 5 1 2
R:R:I254 R:R:L258 2.85 2 Yes Yes 4 3 2 1
R:R:F255 W:W:?1 24.29 2 Yes Yes 5 0 1 0
R:R:L258 R:R:Y269 8.21 2 Yes Yes 3 2 1 2
R:R:L258 W:W:?1 9.49 2 Yes Yes 3 0 1 0
R:R:L195 W:W:?1 2.59 0 No Yes 4 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.93
Average Nodes In Shell20.00
Average Hubs In Shell10.00
Average Links In Shell27.00
Average Links Mediated by Hubs In Shell23.00
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
8J6Q A Alicarboxylic acid Hydroxycarboxylic acid HCA2 Homo Sapiens Beta-hydroxybutyrate Compound 9n Gi1/Beta1/Gamma2 2.6 2023-12-06 10.1038/s41467-023-43537-z

A 2D representation of the interactions of IX8 in 8J6Q
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:E190 R:R:F180 4.66 1 Yes Yes 4 3 1 2
R:R:F180 R:R:R251 4.28 1 Yes Yes 3 5 2 2
R:R:I182 R:R:L258 4.28 1 Yes Yes 3 3 2 1
R:R:I182 R:R:Y269 4.84 1 Yes Yes 3 2 2 2
R:R:H184 R:R:L258 3.86 1 No Yes 3 3 1 1
R:R:H184 W:W:?1 10.78 1 No Yes 3 0 1 0
R:R:F186 W:W:?1 19.57 0 No Yes 4 0 1 0
R:R:E190 R:R:Q187 7.65 1 Yes No 4 2 1 2
R:R:E190 R:R:R251 10.47 1 Yes Yes 4 5 1 2
R:R:E190 R:R:F255 5.83 1 Yes Yes 4 5 1 1
R:R:E190 W:W:?1 10.18 1 Yes Yes 4 0 1 0
R:R:F255 R:R:L194 6.09 1 Yes No 5 4 1 1
R:R:L194 W:W:?1 4.84 1 No Yes 4 0 1 0
R:R:L195 W:W:?1 3.87 0 No Yes 4 0 1 0
R:R:F255 R:R:R251 7.48 1 Yes Yes 5 5 1 2
R:R:F255 W:W:?1 28.93 1 Yes Yes 5 0 1 0
R:R:L258 R:R:Y269 8.21 1 Yes Yes 3 2 1 2
R:R:L258 W:W:?1 7.74 1 Yes Yes 3 0 1 0
R:R:I252 R:R:L194 2.85 0 No No 6 4 2 1
R:R:H184 R:R:T263 2.74 1 No No 3 3 1 2
R:R:A191 W:W:?1 2.2 0 No Yes 3 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength11.01
Average Nodes In Shell16.00
Average Hubs In Shell8.00
Average Links In Shell21.00
Average Links Mediated by Hubs In Shell19.00
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
8JHY A Alicarboxylic acid Hydroxycarboxylic acid HCA2 Homo Sapiens - Compound 9n Gi1/Beta1/Gamma2 2.87 2023-09-06 10.1016/j.molcel.2023.07.030

A 2D representation of the interactions of IX8 in 8JHY
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:E190 R:R:F180 2.33 4 Yes Yes 4 3 1 2
R:R:F180 R:R:R251 2.14 4 Yes Yes 3 5 2 2
R:R:I182 R:R:L258 4.28 4 Yes No 3 3 2 1
R:R:I182 R:R:Y269 6.04 4 Yes Yes 3 2 2 2
R:R:H184 R:R:T263 4.11 0 No No 3 3 1 2
R:R:H184 W:W:?1 8.8 0 No Yes 3 0 1 0
R:R:F186 W:W:?1 8.33 0 No Yes 4 0 1 0
R:R:E190 R:R:Q187 2.55 4 Yes No 4 2 1 2
R:R:E190 R:R:R251 8.14 4 Yes Yes 4 5 1 2
R:R:E190 W:W:?1 14.1 4 Yes Yes 4 0 1 0
R:R:A191 W:W:?1 7.19 0 No Yes 3 0 1 0
R:R:F255 R:R:L194 2.44 4 No Yes 5 4 1 1
R:R:L194 W:W:?1 5.26 4 Yes Yes 4 0 1 0
R:R:L195 R:R:L199 2.77 0 No No 4 4 1 2
R:R:L195 W:W:?1 4.21 0 No Yes 4 0 1 0
R:R:F197 R:R:F198 7.5 4 Yes No 8 5 2 1
R:R:F198 W:W:?1 3.7 0 No Yes 5 0 1 0
R:R:F255 R:R:R251 5.34 4 No Yes 5 5 1 2
R:R:F255 W:W:?1 16.67 4 No Yes 5 0 1 0
R:R:L258 R:R:Y269 7.03 4 No Yes 3 2 1 2
R:R:L258 W:W:?1 8.42 4 No Yes 3 0 1 0
R:R:L194 R:R:V248 1.49 4 Yes No 4 8 1 2
R:R:I252 R:R:L194 1.43 0 No Yes 6 4 2 1
R:R:A191 R:R:W188 1.3 0 No No 3 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub2.00
Average Interaction Strength8.52
Average Nodes In Shell21.00
Average Hubs In Shell8.00
Average Links In Shell24.00
Average Links Mediated by Hubs In Shell21.00
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
8JII A Alicarboxylic acid Hydroxycarboxylic acid HCA2 Homo Sapiens Niacin Compound 9n Gi1/Beta1/Gamma2 3.17 2023-09-06 10.1016/j.molcel.2023.07.030

A 2D representation of the interactions of IX8 in 8JII
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:E190 R:R:F180 7 2 Yes Yes 4 3 1 2
R:R:I182 R:R:I254 4.42 2 Yes Yes 3 4 2 2
R:R:I182 R:R:L258 4.28 2 Yes Yes 3 3 2 1
R:R:I182 R:R:Y269 4.84 2 Yes Yes 3 2 2 2
R:R:F186 W:W:?1 6.7 0 No Yes 4 0 1 0
R:R:E190 R:R:Q187 3.82 2 Yes No 4 2 1 2
R:R:E190 R:R:R251 10.47 2 Yes Yes 4 5 1 2
R:R:E190 R:R:F255 3.5 2 Yes Yes 4 5 1 1
R:R:E190 W:W:?1 9.72 2 Yes Yes 4 0 1 0
R:R:A191 W:W:?1 5.78 0 No Yes 3 0 1 0
R:R:I252 R:R:L194 2.85 0 No No 6 4 2 1
R:R:F255 R:R:L194 3.65 2 Yes No 5 4 1 1
R:R:L194 W:W:?1 3.81 2 No Yes 4 0 1 0
R:R:L195 W:W:?1 5.07 0 No Yes 4 0 1 0
R:R:F197 R:R:F198 6.43 2 Yes No 8 5 2 1
R:R:F198 W:W:?1 4.47 0 No Yes 5 0 1 0
R:R:I254 R:R:R251 2.51 2 Yes Yes 4 5 2 2
R:R:F255 R:R:I254 2.51 2 Yes Yes 5 4 1 2
R:R:I254 R:R:L258 2.85 2 Yes Yes 4 3 2 1
R:R:F255 W:W:?1 17.86 2 Yes Yes 5 0 1 0
R:R:L258 R:R:Y269 7.03 2 Yes Yes 3 2 1 2
R:R:L258 W:W:?1 8.88 2 Yes Yes 3 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub3.00
Average Interaction Strength7.79
Average Nodes In Shell17.00
Average Hubs In Shell10.00
Average Links In Shell22.00
Average Links Mediated by Hubs In Shell21.00
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 Links8.50
Average Number Of Links With An Hub2.75
Average Interaction Strength9.06
Average Nodes In Shell18.50
Average Hubs In Shell9.00
Average Links In Shell23.50
Average Links Mediated by Hubs In Shell21.00

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 🔍)