Code92S
NameLumateperone
Synonymslumateperone
Identifier1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
FormulaC24 H28 F N3 O
Molecular Weight393.497
SMILESCN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCC(=O)c5ccc(cc5)F
PubChem21302490
Formal Charge0
Total Atoms57
Total Chiral Atoms2
Total Bonds61
Total Aromatic Bonds12
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
7WC8 A Amine 5-Hydroxytryptamine 5-HT2A Homo sapiens Lumateperone - - 2.45 2022-01-26 10.1126/science.abl8615

A 2D representation of the interactions of 92S in 7WC8
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:D155 R:R:V127 5.84 0 No No 8 8 1 2
R:R:N363 R:R:Y139 27.91 0 No No 4 3 1 2
R:R:D155 R:R:Y370 5.75 0 No Yes 8 7 1 2
L:L:?1 R:R:D155 15.66 1 Yes No 0 8 0 1
L:L:?1 R:R:S159 10.03 1 Yes No 0 7 0 1
R:R:F332 R:R:K162 8.69 1 Yes Yes 9 9 1 2
R:R:K162 R:R:N372 4.2 1 Yes No 9 9 2 2
R:R:I163 R:R:P246 6.77 1 No No 8 9 1 2
R:R:F332 R:R:I163 7.54 1 Yes No 9 8 1 1
L:L:?1 R:R:I163 6.07 1 Yes No 0 8 0 1
R:R:F332 R:R:L166 4.87 1 Yes No 9 8 1 2
R:R:K223 R:R:L228 5.64 0 No No 3 4 2 1
L:L:?1 R:R:L228 10.92 1 Yes No 0 4 0 1
R:R:F340 R:R:S239 5.28 1 Yes No 7 6 1 2
R:R:F243 R:R:F244 8.57 1 Yes No 8 5 1 2
R:R:F243 R:R:F340 25.72 1 Yes Yes 8 7 1 1
L:L:?1 R:R:F243 5.18 1 Yes Yes 0 8 0 1
R:R:F332 R:R:W336 9.02 1 Yes Yes 9 8 1 1
R:R:F332 R:R:N372 9.67 1 Yes No 9 9 1 2
L:L:?1 R:R:F332 5.18 1 Yes Yes 0 9 0 1
R:R:F339 R:R:W336 6.01 1 Yes Yes 7 8 1 1
R:R:F340 R:R:W336 5.01 1 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
L:L:?1 R:R:W336 15.21 1 Yes Yes 0 8 0 1
R:R:F339 R:R:F340 4.29 1 Yes Yes 7 7 1 1
R:R:F339 R:R:L362 6.09 1 Yes Yes 7 3 1 2
R:R:F339 R:R:V366 3.93 1 Yes No 7 6 1 1
L:L:?1 R:R:F339 14.79 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 8.87 1 Yes Yes 0 7 0 1
L:L:?1 R:R:N363 4.17 1 Yes No 0 4 0 1
R:R:V366 R:R:Y370 7.57 1 No Yes 6 7 1 2
L:L:?1 R:R:V366 7.24 1 Yes No 0 6 0 1
R:R:C337 R:R:F243 2.79 0 No Yes 6 8 2 1
R:R:L228 R:R:S226 1.5 0 No No 4 4 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.39
Average Nodes In Shell26.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell29.00
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 Hub5.00
Average Interaction Strength9.39
Average Nodes In Shell26.00
Average Hubs In Shell9.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell29.00

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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 🔍)