CodeKCA
Namemethyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
Synonyms
Identifiermethyl (2~{S})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate
FormulaC22 H24 F N3 O3
Molecular Weight397.443
SMILESCC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F
PubChem119025665
Formal Charge0
Total Atoms53
Total Chiral Atoms1
Total Bonds55
Total Aromatic Bonds16
Networks2
 missing image

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
6N4B A Lipid Cannabinoid CB1 Homo sapiens MDMB-Fubinaca - Gi1/Beta1/Gamma2 3 2019-01-30 10.1016/j.cell.2018.11.040

A 2D representation of the interactions of KCA in 6N4B
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:H178 R:R:L111 3.86 3 Yes Yes 4 4 1 2
R:R:F170 R:R:F174 16.08 3 Yes Yes 7 5 1 1
R:R:F170 R:R:V196 9.18 3 Yes No 7 7 1 1
R:R:F170 R:R:F200 6.43 3 Yes Yes 7 7 1 1
L:L:?501 R:R:F170 7.86 3 Yes Yes 0 7 0 1
R:R:K192 R:R:S173 10.71 0 No No 6 4 2 1
L:L:?501 R:R:S173 6.06 3 Yes No 0 4 0 1
R:R:F174 R:R:H178 4.53 3 Yes Yes 5 4 1 1
R:R:F174 R:R:S383 6.61 3 Yes No 5 6 1 2
L:L:?501 R:R:F174 5.9 3 Yes Yes 0 5 0 1
R:R:F177 R:R:H178 10.18 3 Yes Yes 4 4 1 1
R:R:F177 R:R:R182 13.9 3 Yes No 4 4 1 2
L:L:?501 R:R:F177 12.77 3 Yes Yes 0 4 0 1
L:L:?501 R:R:H178 7.26 3 Yes Yes 0 4 0 1
R:R:F189 R:R:L193 6.09 3 Yes No 9 4 2 2
R:R:F189 R:R:P269 7.22 3 Yes No 9 3 2 2
R:R:F189 R:R:I271 5.02 3 Yes Yes 9 3 2 1
R:R:G194 R:R:L193 1.71 3 No No 6 4 2 2
R:R:L193 R:R:T197 2.95 3 No No 4 6 2 1
R:R:G194 R:R:T197 3.64 3 No No 6 6 2 1
R:R:F200 R:R:V196 6.55 3 Yes No 7 7 1 1
L:L:?501 R:R:V196 9.62 3 Yes No 0 7 0 1
L:L:?501 R:R:T197 8.32 3 Yes No 0 6 0 1
R:R:C386 R:R:F200 8.38 3 No Yes 7 7 2 1
L:L:?501 R:R:F200 6.88 3 Yes Yes 0 7 0 1
R:R:P251 R:R:W255 2.7 3 No Yes 6 5 2 2
R:R:P251 R:R:Y275 5.56 3 No No 6 7 2 1
R:R:W255 R:R:Y275 5.79 3 Yes No 5 7 2 1
R:R:F268 R:R:I267 8.79 3 Yes No 5 4 1 2
R:R:I267 R:R:L276 7.14 3 No Yes 4 5 2 1
R:R:F268 R:R:P269 2.89 3 Yes No 5 3 1 2
R:R:F268 R:R:I271 8.79 3 Yes Yes 5 3 1 1
R:R:F268 R:R:L276 2.44 3 Yes Yes 5 5 1 1
R:R:F268 R:R:F379 2.14 3 Yes Yes 5 4 1 1
L:L:?501 R:R:F268 21.62 3 Yes Yes 0 5 0 1
R:R:I271 R:R:L276 2.85 3 Yes Yes 3 5 1 1
L:L:?501 R:R:I271 3.45 3 Yes Yes 0 3 0 1
L:L:?501 R:R:Y275 2.84 3 Yes No 0 7 0 1
R:R:I280 R:R:L276 2.85 3 Yes Yes 5 5 2 1
R:R:L276 R:R:M363 2.83 3 Yes Yes 5 6 1 2
L:L:?501 R:R:L276 2.23 3 Yes Yes 0 5 0 1
R:R:I280 R:R:M363 2.92 3 Yes Yes 5 6 2 2
R:R:F379 R:R:I362 6.28 3 Yes No 4 4 1 2
R:R:F379 R:R:M363 2.49 3 Yes Yes 4 6 1 2
L:L:?501 R:R:F379 2.95 3 Yes Yes 0 4 0 1
R:R:I271 R:R:S265 1.55 3 Yes No 3 4 1 2
R:R:F177 R:R:M109 1.24 3 Yes No 4 3 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength7.52
Average Nodes In Shell31.00
Average Hubs In Shell15.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell42.00
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
8WU1 A Lipid Cannabinoid CB1 Homo sapiens KCA - Arrestin1 3.2 2024-03-20 To be published

A 2D representation of the interactions of KCA in 8WU1
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:F177 R:R:M109 3.73 0 Yes No 4 3 1 2
R:R:F174 R:R:I119 5.02 2 Yes No 5 5 1 2
R:R:I119 R:R:M384 4.37 2 No Yes 5 5 2 2
R:R:F170 R:R:S383 7.93 2 No No 7 6 1 1
R:R:F170 R:R:L387 3.65 2 No Yes 7 7 1 2
L:L:?1 R:R:F170 9.83 2 Yes No 0 7 0 1
R:R:F174 R:R:H178 12.44 2 Yes No 5 4 1 2
R:R:A380 R:R:F174 2.77 0 No Yes 4 5 2 1
R:R:F174 R:R:M384 7.46 2 Yes Yes 5 5 1 2
L:L:?1 R:R:F174 15.72 2 Yes Yes 0 5 0 1
R:R:F177 R:R:H178 10.18 0 Yes No 4 4 1 2
R:R:F177 R:R:F189 3.22 0 Yes No 4 9 1 2
L:L:?1 R:R:F177 2.95 2 Yes Yes 0 4 0 1
R:R:F268 R:R:L193 3.65 2 Yes No 5 4 1 1
R:R:I271 R:R:L193 2.85 2 Yes No 3 4 1 1
L:L:?1 R:R:L193 5.58 2 Yes No 0 4 0 1
L:L:?1 R:R:V196 8.41 2 Yes No 0 7 0 1
R:R:T197 R:R:W279 6.06 2 No Yes 6 6 1 1
L:L:?1 R:R:T197 8.32 2 Yes No 0 6 0 1
R:R:F200 R:R:S199 3.96 0 Yes No 7 7 1 2
R:R:F200 R:R:W356 6.01 0 Yes Yes 7 8 1 2
R:R:C386 R:R:F200 5.59 0 No Yes 7 7 2 1
L:L:?1 R:R:F200 21.62 2 Yes Yes 0 7 0 1
R:R:I247 R:R:Y275 3.63 0 No Yes 5 7 2 1
R:R:P251 R:R:Y275 16.69 0 No Yes 6 7 2 1
R:R:F268 R:R:S265 5.28 2 Yes No 5 4 1 2
R:R:I271 R:R:S265 6.19 2 Yes No 3 4 1 2
R:R:F268 R:R:I267 6.28 2 Yes No 5 4 1 2
R:R:F379 R:R:I267 7.54 2 Yes No 4 4 1 2
R:R:F268 R:R:I271 8.79 2 Yes Yes 5 3 1 1
R:R:F268 R:R:M363 3.73 2 Yes Yes 5 6 1 2
R:R:F268 R:R:F379 6.43 2 Yes Yes 5 4 1 1
L:L:?1 R:R:F268 14.74 2 Yes Yes 0 5 0 1
L:L:?1 R:R:I271 3.45 2 Yes Yes 0 3 0 1
R:R:W279 R:R:Y275 3.86 2 Yes Yes 6 7 1 1
L:L:?1 R:R:Y275 5.67 2 Yes Yes 0 7 0 1
R:R:I280 R:R:L276 4.28 2 Yes Yes 5 5 2 1
R:R:L276 R:R:M363 2.83 2 Yes Yes 5 6 1 2
R:R:L276 R:R:V367 4.47 2 Yes No 5 4 1 2
L:L:?1 R:R:L276 5.58 2 Yes Yes 0 5 0 1
R:R:I280 R:R:W279 3.52 2 Yes Yes 5 6 2 1
R:R:T283 R:R:W279 9.7 2 Yes Yes 8 6 2 1
L:L:?1 R:R:W279 19.3 2 Yes Yes 0 6 0 1
R:R:I280 R:R:M363 5.83 2 Yes Yes 5 6 2 2
R:R:T283 R:R:W356 3.64 2 Yes Yes 8 8 2 2
R:R:C386 R:R:L359 6.35 0 No No 7 7 2 1
L:L:?1 R:R:L359 3.35 2 Yes No 0 7 0 1
R:R:I362 R:R:M363 2.92 2 No Yes 4 6 2 2
R:R:F379 R:R:I362 7.54 2 Yes No 4 4 1 2
R:R:F379 R:R:M363 7.46 2 Yes Yes 4 6 1 2
L:L:?1 R:R:F379 13.76 2 Yes Yes 0 4 0 1
L:L:?1 R:R:S383 7.27 2 Yes No 0 6 0 1
R:R:T201 R:R:W279 2.43 0 No Yes 6 6 2 1
R:R:D272 R:R:Y275 2.3 0 No Yes 5 7 2 1
R:R:G194 R:R:T197 1.82 0 No No 6 6 2 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub9.00
Average Interaction Strength9.70
Average Nodes In Shell38.00
Average Hubs In Shell16.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell52.00
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 Links14.00
Average Number Of Links With An Hub9.00
Average Interaction Strength8.61
Average Nodes In Shell34.50
Average Hubs In Shell15.50
Average Links In Shell51.00
Average Links Mediated by Hubs In Shell47.00

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 🔍)