Code1IB
NamePF-03654746
SynonymsPF-03654746
Identifier~{N}-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
FormulaC18 H24 F2 N2 O
Molecular Weight322.393
SMILESCCNC(=O)C1CC(C1)(c2ccc(c(c2)F)CN3CCCC3)F
PubChem
Formal Charge0
Total Atoms47
Total Chiral Atoms0
Total Bonds49
Total Aromatic Bonds6
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
7F61 A Amine Histamine H3 Homo sapiens PF-03654746 Cholesterol - 2.6 2022-10-26 10.1038/s41467-022-33880-y

A 2D representation of the interactions of 1IB in 7F61
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:E395 R:R:R27 8.14 1 Yes No 6 2 1 2
R:R:C87 R:R:D114 6.22 0 No No 9 9 2 1
R:R:V95 R:R:Y91 12.62 0 No Yes 6 8 2 1
R:R:W110 R:R:Y91 7.72 0 Yes Yes 6 8 2 1
R:R:F398 R:R:Y91 5.16 1 No Yes 7 8 1 1
R:R:W399 R:R:Y91 5.79 1 Yes Yes 9 8 2 1
R:R:W402 R:R:Y91 8.68 1 Yes Yes 8 8 2 1
L:L:?1 R:R:Y91 7.1 1 Yes Yes 0 8 0 1
R:R:W100 R:R:Y94 7.72 4 Yes No 9 6 2 1
R:R:H187 R:R:Y94 4.36 0 Yes No 3 6 2 1
L:L:?1 R:R:Y94 11.36 1 Yes No 0 6 0 1
R:R:W100 R:R:W110 11.25 4 Yes Yes 9 6 2 2
R:R:D114 R:R:W402 11.17 0 No Yes 9 8 1 2
L:L:?1 R:R:D114 13.97 1 Yes No 0 9 0 1
R:R:Y115 R:R:Y167 17.87 1 Yes Yes 9 8 1 2
R:R:I171 R:R:Y115 6.04 0 No Yes 7 9 2 1
R:R:F192 R:R:Y115 7.22 1 Yes Yes 7 9 2 1
L:L:?1 R:R:Y115 13.49 1 Yes Yes 0 9 0 1
R:R:F192 R:R:Y167 7.22 1 Yes Yes 7 8 2 2
R:R:H187 R:R:Y189 6.53 0 Yes Yes 3 4 2 1
R:R:F193 R:R:Y189 7.22 1 Yes Yes 5 4 1 1
R:R:Y189 R:R:Y194 4.96 1 Yes No 4 6 1 2
L:L:?1 R:R:Y189 19.88 1 Yes Yes 0 4 0 1
R:R:F193 R:R:R381 14.97 1 Yes Yes 5 4 1 2
R:R:F193 R:R:Y394 7.22 1 Yes Yes 5 4 1 2
L:L:?1 R:R:F193 8.11 1 Yes Yes 0 5 0 1
R:R:M378 R:R:Y374 10.78 0 No Yes 8 9 2 1
R:R:S397 R:R:Y374 5.09 0 No Yes 7 9 2 1
R:R:L401 R:R:Y374 4.69 0 No Yes 8 9 2 1
L:L:?1 R:R:Y374 19.88 1 Yes Yes 0 9 0 1
R:R:R381 R:R:Y394 6.17 1 Yes Yes 4 4 2 2
R:R:D391 R:R:Y394 10.34 1 No Yes 2 4 2 2
R:R:D391 R:R:E395 5.2 1 No Yes 2 6 2 1
R:R:E395 R:R:Y394 5.61 1 Yes Yes 6 4 1 2
L:L:?1 R:R:E395 7.22 1 Yes Yes 0 6 0 1
R:R:E395 W:W:?1 10.64 1 Yes Yes 6 0 1 2
R:R:F398 R:R:W402 10.02 1 No Yes 7 8 1 2
L:L:?1 R:R:F398 19.18 1 Yes No 0 7 0 1
R:R:W399 R:R:W402 10.31 1 Yes Yes 9 8 2 2
R:R:W399 W:W:?1 35.45 1 Yes Yes 9 0 2 2
L:L:?1 R:R:C118 3.84 1 Yes No 0 8 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub6.00
Average Interaction Strength12.40
Average Nodes In Shell30.00
Average Hubs In Shell17.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell40.00
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 Links10.00
Average Number Of Links With An Hub6.00
Average Interaction Strength12.40
Average Nodes In Shell30.00
Average Hubs In Shell17.00
Average Links In Shell41.00
Average Links Mediated by Hubs In Shell40.00

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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 🔍)