Code0JS
Name8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Synonyms
Identifier8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
FormulaC23 H30 Br N5 O2
Molecular Weight488.421
SMILESCCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C
PubChem168477797
Formal Charge0
Total Atoms61
Total Chiral Atoms0
Total Bonds64
Total Aromatic Bonds16
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
8GTI B1 Peptide Corticotropin Releasing Factor CRF1 Homo sapiens - BMK-C205 - 2.2 2023-09-13  10.1038/s12276-023-01082-1

A 2D representation of the interactions of 0JS in 8GTI
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:L158 R:R:M206 4.24 0 No No 8 9 2 1
R:R:F203 R:R:H199 4.53 4 Yes Yes 8 5 1 2
R:R:H199 R:R:M276 6.57 4 Yes No 5 7 2 2
R:R:H199 R:R:Y327 6.53 4 Yes Yes 5 8 2 1
R:R:F203 R:R:M276 14.93 4 Yes No 8 7 1 2
R:R:F203 R:R:Y327 7.22 4 Yes Yes 8 8 1 1
R:R:F203 W:W:?1 12.97 4 Yes Yes 8 0 1 0
R:R:M206 W:W:?1 20.37 0 No Yes 9 0 1 0
R:R:F207 R:R:N283 3.62 4 No Yes 6 9 2 1
R:R:F207 R:R:F286 4.29 4 No Yes 6 7 2 2
R:R:G210 R:R:N283 5.09 0 No Yes 7 9 2 1
R:R:F284 R:R:L280 4.87 4 No No 4 6 1 1
R:R:L280 W:W:?1 6.94 4 No Yes 6 0 1 0
R:R:F286 R:R:N283 6.04 4 Yes Yes 7 9 2 1
R:R:N283 W:W:?1 26.67 4 Yes Yes 9 0 1 0
R:R:F284 W:W:?1 4.58 4 No Yes 4 0 1 0
R:R:L287 W:W:?1 3.47 0 No Yes 7 0 1 0
R:R:T316 W:W:?1 9.24 0 No Yes 7 0 1 0
R:R:L319 R:R:L323 9.69 0 No No 9 8 2 1
R:R:L320 R:R:P321 3.28 0 No No 7 7 1 2
R:R:L320 W:W:?1 10.41 0 No Yes 7 0 1 0
R:R:L323 R:R:Q355 3.99 0 No Yes 8 9 1 2
R:R:L323 W:W:?1 5.2 0 No Yes 8 0 1 0
R:R:Q355 R:R:Y327 5.64 0 Yes Yes 9 8 2 1
R:R:Y327 W:W:?1 5.88 4 Yes Yes 8 0 1 0
R:R:G324 W:W:?1 2.14 0 No Yes 9 0 1 0
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub3.00
Average Interaction Strength9.81
Average Nodes In Shell21.00
Average Hubs In Shell7.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell22.00
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 Hub3.00
Average Interaction Strength9.81
Average Nodes In Shell21.00
Average Hubs In Shell7.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell22.00

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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 🔍)