Code8IU
Name(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
Synonyms
Identifier(3~{R})-~{N},~{N}-dimethyl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-amine
FormulaC18 H21 N5
Molecular Weight307.393
SMILESCN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
PubChem95882507
Formal Charge0
Total Atoms44
Total Chiral Atoms1
Total Bonds47
Total Aromatic Bonds16
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
7S8N A Orphan A orphans MRGPRX2 Homo sapiens (R)-Zinc-3573 - chim(NtGi2L-Gs-CtGq)/Beta1/Gamma2 2.9 2021-11-17 10.1038/s41586-021-04126-6

A 2D representation of the interactions of 8IU in 7S8N
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:F170 R:R:S103 3.96 0 No No 3 5 1 2
R:R:F170 R:R:T106 5.19 0 No No 3 5 1 2
R:R:D184 R:R:E164 7.8 6 Yes Yes 3 4 1 1
R:R:E164 R:R:F244 3.5 6 Yes Yes 4 5 1 2
L:L:?1 R:R:E164 3.75 6 Yes Yes 0 4 0 1
R:R:C168 R:R:C180 7.28 6 No No 6 9 1 1
L:L:?1 R:R:C168 4.5 6 Yes No 0 6 0 1
L:L:?1 R:R:F170 3.45 6 Yes No 0 3 0 1
R:R:G178 R:R:S177 3.71 0 No No 3 3 2 1
L:L:?1 R:R:S177 5.67 6 Yes No 0 3 0 1
R:R:C180 R:R:W248 5.22 6 No Yes 9 3 1 1
L:L:?1 R:R:C180 4.5 6 Yes No 0 9 0 1
R:R:Q181 R:R:W248 18.62 0 No Yes 3 3 2 1
R:R:D184 R:R:F244 4.78 6 Yes Yes 3 5 1 2
R:R:D184 R:R:W248 6.7 6 Yes Yes 3 3 1 1
L:L:?1 R:R:D184 12.82 6 Yes Yes 0 3 0 1
R:R:F239 R:R:W243 7.02 6 Yes Yes 6 4 2 1
R:R:F239 R:R:H261 3.39 6 Yes Yes 6 2 2 2
R:R:F244 R:R:W243 5.01 6 Yes Yes 5 4 2 1
R:R:H261 R:R:W243 3.17 6 Yes Yes 2 4 2 1
L:L:?1 R:R:W243 6.45 6 Yes Yes 0 4 0 1
L:L:?1 R:R:W248 23.66 6 Yes Yes 0 3 0 1
R:R:E164 R:R:F183 2.33 6 Yes No 4 4 1 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.10
Average Nodes In Shell17.00
Average Hubs In Shell8.00
Average Links In Shell23.00
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
7S8O A Orphan A orphans MRGPRX2 Homo sapiens (R)-Zinc-3573 - Gi1/Beta1/Gamma2 2.58 2021-11-17 10.1038/s41586-021-04126-6

A 2D representation of the interactions of 8IU in 7S8O
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:F170 R:R:T106 3.89 0 Yes No 3 5 1 2
R:R:F170 R:R:T107 3.89 0 Yes No 3 4 1 2
R:R:D184 R:R:E164 6.5 13 Yes No 3 4 1 1
R:R:E164 R:R:F244 8.16 13 No Yes 4 5 1 2
L:L:?1 R:R:E164 2.5 13 Yes No 0 4 0 1
R:R:F170 R:R:G165 3.01 0 Yes No 3 3 1 2
R:R:C168 R:R:C180 7.28 0 No Yes 6 9 2 1
L:L:?1 R:R:F170 2.3 13 Yes Yes 0 3 0 1
R:R:C180 R:R:D184 4.67 13 Yes Yes 9 3 1 1
R:R:C180 R:R:W248 2.61 13 Yes Yes 9 3 1 1
L:L:?1 R:R:C180 3 13 Yes Yes 0 9 0 1
R:R:Q181 R:R:W248 17.52 0 No Yes 3 3 2 1
R:R:D184 R:R:F244 5.97 13 Yes Yes 3 5 1 2
R:R:D184 R:R:W248 7.82 13 Yes Yes 3 3 1 1
L:L:?1 R:R:D184 10.25 13 Yes Yes 0 3 0 1
R:R:F239 R:R:W243 5.01 0 Yes Yes 6 4 2 1
R:R:L247 R:R:Q242 2.66 0 No Yes 3 1 1 2
R:R:H261 R:R:Q242 4.95 0 Yes Yes 2 1 2 2
R:R:F244 R:R:W243 9.02 13 Yes Yes 5 4 2 1
R:R:H261 R:R:W243 4.23 0 Yes Yes 2 4 2 1
L:L:?1 R:R:W243 6.45 13 Yes Yes 0 4 0 1
R:R:F257 R:R:L247 2.44 0 No No 3 3 2 1
L:L:?1 R:R:L247 6.54 13 Yes No 0 3 0 1
L:L:?1 R:R:W248 48.4 13 Yes Yes 0 3 0 1
R:R:D184 R:R:F185 1.19 13 Yes No 3 3 1 2
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.35
Average Nodes In Shell19.00
Average Hubs In Shell10.00
Average Links In Shell25.00
Average Links Mediated by Hubs In Shell24.00
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 Links7.50
Average Number Of Links With An Hub4.50
Average Interaction Strength9.72
Average Nodes In Shell18.00
Average Hubs In Shell9.00
Average Links In Shell24.00
Average Links Mediated by Hubs In Shell21.50

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 🔍)