Code73R
Name(3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
Synonyms
Identifier(3~{S})-1-[(1~{S},2~{R},4~{R})-4-[methyl(propan-2-yl)amino]-2-propyl-cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
FormulaC26 H36 F3 N5 O
Molecular Weight491.592
SMILESCCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C
PubChem68764898
Formal Charge0
Total Atoms71
Total Chiral Atoms4
Total Bonds74
Total Aromatic Bonds11
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
5T1A A Protein Chemokine CCR2 Homo sapiens - PubChem 68764898; PubChem 12093170 - 2.81 2016-12-14 10.1038/nature20605

A 2D representation of the interactions of 73R in 5T1A
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:Q288 R:R:V37 4.3 0 No No 4 5 1 2
R:R:L44 R:R:L45 4.15 0 No Yes 5 6 2 1
R:R:L45 R:R:Y49 15.24 1 Yes Yes 6 7 1 1
R:R:A102 R:R:L45 4.73 0 No Yes 5 6 2 1
R:R:L45 W:W:?1 15.32 1 Yes Yes 6 0 1 0
R:R:A99 R:R:Y49 4 0 No Yes 7 7 2 1
R:R:T292 R:R:Y49 6.24 1 No Yes 5 7 1 1
R:R:M295 R:R:Y49 7.18 1 Yes Yes 7 7 1 1
R:R:Y49 W:W:?1 4.33 1 Yes Yes 7 0 1 0
R:R:F91 R:R:Y120 14.44 1 No Yes 6 6 2 1
R:R:F91 R:R:M295 4.98 1 No Yes 6 7 2 1
R:R:T94 R:R:W98 8.49 0 No No 7 6 2 1
R:R:W98 R:R:Y120 4.82 1 No Yes 6 6 1 1
R:R:W98 W:W:?1 24.52 1 No Yes 6 0 1 0
R:R:T117 R:R:T179 12.56 0 No No 6 5 1 2
R:R:T117 W:W:?1 5.44 0 No Yes 6 0 1 0
R:R:H121 R:R:Y120 5.44 0 No Yes 5 6 2 1
R:R:E291 R:R:Y120 5.61 1 No Yes 5 6 1 1
R:R:M295 R:R:Y120 8.38 1 Yes Yes 7 6 1 1
R:R:Y120 W:W:?1 12.98 1 Yes Yes 6 0 1 0
R:R:E291 R:R:Y259 20.2 1 No Yes 5 6 1 2
R:R:Q288 W:W:?1 8.19 0 No Yes 4 0 1 0
R:R:E291 W:W:?1 11.41 1 No Yes 5 0 1 0
R:R:T292 W:W:?1 12.69 1 No Yes 5 0 1 0
R:R:M295 W:W:?1 10.43 1 Yes Yes 7 0 1 0
R:R:L48 R:R:Y49 3.52 0 No Yes 5 7 2 1
R:R:L95 R:R:Y49 3.52 0 No Yes 7 7 2 1
R:R:G41 W:W:?1 3.16 0 No Yes 3 0 1 0
R:R:V289 W:W:?1 2.75 0 No Yes 5 0 1 0
R:R:Q285 R:R:Q288 2.56 0 No No 1 4 2 1
R:R:I40 W:W:?1 1.76 0 No Yes 4 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.42
Average Nodes In Shell25.00
Average Hubs In Shell6.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell27.00
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 Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.42
Average Nodes In Shell25.00
Average Hubs In Shell6.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell27.00

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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 🔍)