CodeZKV
NameBefiradol
Synonyms
  • (3-chloro-4-fluorophenyl)(4-fluoro-4-((((5-methylpyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
  • Befiradol
  • (2E)-2-butenedioate
  • 4-piperidinemethanamine
Identifier
FormulaC20 H22 Cl F2 N3 O
Molecular Weight393.858
SMILES
PubChem9865384
Formal Charge0
Total Atoms49
Total Chiral Atoms0
Total Bonds51
Total Aromatic Bonds12
Networks4
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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
8PKM A Amine 5-Hydroxytryptamine 5-HT1A Homo Sapiens Befiradol - Gi1/Beta1/Gamma1 2.9 2024-05-29 doi.org/10.1126/sciadv.adv9267

A 2D representation of the interactions of ZKV in 8PKM
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:D116 R:R:V89 10.22 2 Yes No 8 8 1 2
R:R:L90 R:R:Y390 3.52 0 No Yes 8 8 2 1
R:R:M92 R:R:W102 4.65 2 No Yes 6 9 2 1
R:R:F112 R:R:M92 17.42 2 Yes No 6 6 1 2
R:R:A93 R:R:W387 3.89 2 No Yes 7 8 1 2
R:R:A93 R:R:Y390 5.34 2 No Yes 7 8 1 1
L:L:?1 R:R:A93 4.99 2 Yes No 0 7 0 1
R:R:W102 R:R:Y96 10.61 2 Yes No 9 6 1 1
L:L:?1 R:R:Y96 5.2 2 Yes No 0 6 0 1
R:R:L104 R:R:W102 13.67 0 No Yes 7 9 2 1
R:R:C109 R:R:W102 3.92 2 No Yes 9 9 2 1
R:R:F112 R:R:W102 4.01 2 Yes Yes 6 9 1 1
R:R:C187 R:R:W102 5.22 2 No Yes 9 9 1 1
L:L:?1 R:R:W102 7.22 2 Yes Yes 0 9 0 1
R:R:F112 R:R:T108 3.89 2 Yes No 6 6 1 2
R:R:C109 R:R:C187 7.28 2 No No 9 9 2 1
R:R:F112 R:R:L111 3.65 2 Yes No 6 5 1 2
L:L:?1 R:R:F112 5.4 2 Yes Yes 0 6 0 1
L:L:?1 R:R:I113 7.23 2 Yes No 0 7 0 1
R:R:C120 R:R:D116 4.67 2 No Yes 7 8 1 1
R:R:D116 R:R:Y390 12.64 2 Yes Yes 8 8 1 1
L:L:?1 R:R:D116 12.04 2 Yes Yes 0 8 0 1
L:L:?1 R:R:V117 7.55 2 Yes No 0 8 0 1
R:R:C120 R:R:W358 5.22 2 No Yes 7 8 1 1
L:L:?1 R:R:C120 4.02 2 Yes No 0 7 0 1
R:R:I124 R:R:W358 9.4 0 No Yes 8 8 2 1
L:L:?1 R:R:C187 6.03 2 Yes No 0 9 0 1
L:L:?1 R:R:I189 6.33 2 Yes No 0 6 0 1
R:R:S199 R:R:Y195 10.17 0 No Yes 8 8 1 2
R:R:F362 R:R:T200 7.78 2 Yes No 7 7 1 2
R:R:F204 R:R:F362 22.51 0 Yes Yes 8 7 2 1
R:R:F361 R:R:W358 8.02 2 Yes Yes 8 8 1 1
R:R:F362 R:R:W358 10.02 2 Yes Yes 7 8 1 1
R:R:G389 R:R:W358 5.63 0 No Yes 8 8 2 1
R:R:N392 R:R:W358 7.91 0 No Yes 9 8 2 1
L:L:?1 R:R:W358 4.33 2 Yes Yes 0 8 0 1
R:R:F361 R:R:F362 11.79 2 Yes Yes 8 7 1 1
R:R:F361 R:R:N386 3.62 2 Yes No 8 7 1 1
L:L:?1 R:R:F361 17.75 2 Yes Yes 0 8 0 1
L:L:?1 R:R:F362 7.72 2 Yes Yes 0 7 0 1
L:L:?1 R:R:N386 8.7 2 Yes No 0 7 0 1
R:R:W387 R:R:Y390 13.5 2 Yes Yes 8 8 2 1
L:L:?1 R:R:Y390 15.6 2 Yes Yes 0 8 0 1
R:R:A203 R:R:T121 3.36 0 No No 8 8 1 2
R:R:S168 R:R:V117 3.23 0 No No 8 8 2 1
L:L:?1 R:R:A203 2.99 2 Yes No 0 8 0 1
L:L:?1 R:R:S199 1.9 2 Yes No 0 8 0 1
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.35
Average Nodes In Shell34.00
Average Hubs In Shell11.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell44.00
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
9GL2 A Amine 5-Hydroxytryptamine 5-HT1A Homo Sapiens Befiradol - Gs/Beta1/Gamma2 3.2 2025-07-02 doi.org/10.1126/sciadv.adv9267

A 2D representation of the interactions of ZKV in 9GL2
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:F112 R:R:V89 5.24 0 Yes No 6 8 1 2
R:R:D116 R:R:V89 8.76 1 Yes No 8 8 1 2
R:R:L90 R:R:W387 4.56 1 No Yes 8 8 2 2
R:R:L90 R:R:Y390 7.03 1 No Yes 8 8 2 1
R:R:F112 R:R:M92 7.46 0 Yes No 6 6 1 2
R:R:A93 R:R:Y390 4 1 No Yes 7 8 1 1
L:L:?1 R:R:A93 3.99 1 Yes No 0 7 0 1
R:R:W102 R:R:Y96 7.72 1 Yes Yes 9 6 2 1
R:R:C187 R:R:Y96 4.03 1 Yes Yes 9 6 1 1
L:L:?1 R:R:Y96 5.2 1 Yes Yes 0 6 0 1
R:R:C109 R:R:W102 7.84 1 No Yes 9 9 2 2
R:R:C187 R:R:W102 13.06 1 Yes Yes 9 9 1 2
R:R:C109 R:R:C187 7.28 1 No Yes 9 9 2 1
R:R:F112 R:R:L115 8.53 0 Yes No 6 5 1 2
L:L:?1 R:R:F112 3.09 1 Yes Yes 0 6 0 1
L:L:?1 R:R:I113 9.04 1 Yes No 0 7 0 1
R:R:C120 R:R:D116 4.67 1 No Yes 7 8 1 1
R:R:D116 R:R:Y390 11.49 1 Yes Yes 8 8 1 1
L:L:?1 R:R:D116 17.2 1 Yes Yes 0 8 0 1
R:R:S168 R:R:V117 3.23 0 No No 8 8 2 1
L:L:?1 R:R:V117 8.49 1 Yes No 0 8 0 1
R:R:C120 R:R:W358 5.22 1 No Yes 7 8 1 2
L:L:?1 R:R:C120 5.03 1 Yes No 0 7 0 1
R:R:A203 R:R:T121 3.36 0 No No 8 8 1 2
L:L:?1 R:R:C187 7.04 1 Yes Yes 0 9 0 1
L:L:?1 R:R:I189 6.33 1 Yes No 0 6 0 1
R:R:F362 R:R:T200 3.89 1 Yes No 7 7 1 2
R:R:F204 R:R:F362 20.36 0 Yes Yes 8 7 2 1
R:R:F361 R:R:W358 4.01 1 Yes Yes 8 8 1 2
R:R:F362 R:R:W358 7.02 1 Yes Yes 7 8 1 2
R:R:F361 R:R:F362 13.93 1 Yes Yes 8 7 1 1
L:L:?1 R:R:F361 16.2 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F362 7.72 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N386 4.35 1 Yes No 0 7 0 1
R:R:W387 R:R:Y390 4.82 1 Yes Yes 8 8 2 1
L:L:?1 R:R:Y390 10.4 1 Yes Yes 0 8 0 1
L:L:?1 R:R:A203 2.99 1 Yes No 0 8 0 1
R:R:A365 R:R:F361 2.77 0 No Yes 8 8 2 1
R:R:A186 R:R:Y96 1.33 0 No Yes 4 6 2 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.65
Average Nodes In Shell29.00
Average Hubs In Shell12.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell37.00
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 Links15.25
Average Number Of Links With An Hub6.75
Average Interaction Strength7.59
Average Nodes In Shell30.75
Average Hubs In Shell11.25
Average Links In Shell42.25
Average Links Mediated by Hubs In Shell39.75

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 🔍)