CodeH43
NameEvocalcet
SynonymsEvocalcet
Identifier2-[4-[(3~{S})-3-[[(1~{R})-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
FormulaC24 H26 N2 O2
Molecular Weight374.475
SMILESC[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O
PubChem71242808
Formal Charge0
Total Atoms54
Total Chiral Atoms2
Total Bonds57
Total Aromatic Bonds17
Networks2
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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
7DD7 C Ion Calcium-sensing CaS Gallus gallus Ca Ca; Ca; Tryptophan; Evocalcet - 3.2 2021-06-16 10.1126/sciadv.abg1483

A 2D representation of the interactions of H43 in 7DD7
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:E837 R:R:F668 8.16 14 No Yes 6 8 1 2
R:R:F668 R:R:I841 2.51 14 Yes No 8 8 2 2
R:R:P682 R:R:Q681 3.16 0 No No 5 5 2 1
R:R:L773 R:R:Q681 3.99 0 Yes No 6 5 2 1
R:R:Q681 W:W:?1108 11.56 0 No Yes 5 0 1 0
R:R:F684 R:R:F688 7.5 0 No Yes 7 7 1 2
R:R:F684 R:R:I841 13.82 0 No No 7 8 1 2
R:R:F684 W:W:?1108 23.79 0 No Yes 7 0 1 0
R:R:F688 R:R:F814 7.5 0 Yes No 7 7 2 2
R:R:E767 R:R:H766 3.69 0 No No 8 7 1 2
R:R:E767 R:R:L773 2.65 0 No Yes 8 6 1 2
R:R:E767 W:W:?1108 2.88 0 No Yes 8 0 1 0
R:R:I777 W:W:?1108 17.56 0 No Yes 6 0 1 0
R:R:F814 R:R:W818 6.01 0 No No 7 5 2 1
R:R:A840 R:R:W818 2.59 0 No No 9 5 2 1
R:R:W818 W:W:?1108 18.95 0 No Yes 5 0 1 0
R:R:I822 R:R:P823 6.77 0 No No 9 8 1 2
R:R:V833 R:R:Y825 6.31 0 No No 8 6 2 1
R:R:E837 R:R:Y825 14.59 14 No No 6 6 1 1
R:R:Y825 W:W:?1108 27.99 14 No Yes 6 0 1 0
R:R:E837 W:W:?1108 16.3 14 No Yes 6 0 1 0
R:R:G685 W:W:?1108 2.48 0 No Yes 7 0 1 0
R:R:I822 W:W:?1108 2.07 0 No Yes 9 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub0.00
Average Interaction Strength13.73
Average Nodes In Shell20.00
Average Hubs In Shell4.00
Average Links In Shell23.00
Average Links Mediated by Hubs In Shell15.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of H43 in 7DD7
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
S:S:E837 S:S:F668 7 18 No Yes 7 8 1 2
S:S:F668 S:S:I841 2.51 18 Yes Yes 8 8 2 2
S:S:P682 S:S:Q681 3.16 0 No No 5 5 2 1
S:S:L773 S:S:Q681 3.99 0 Yes No 5 5 2 1
S:S:Q681 X:X:?1110 11.56 0 No Yes 5 0 1 0
S:S:F684 S:S:F688 6.43 0 No Yes 6 8 1 2
S:S:F684 S:S:I841 12.56 0 No Yes 6 8 1 2
S:S:F684 X:X:?1110 22.03 0 No Yes 6 0 1 0
S:S:E767 S:S:H766 3.69 0 No No 7 7 1 2
S:S:E767 S:S:L773 2.65 0 No Yes 7 5 1 2
S:S:E767 X:X:?1110 2.88 0 No Yes 7 0 1 0
S:S:I777 X:X:?1110 17.56 0 No Yes 5 0 1 0
S:S:I822 S:S:P823 6.77 0 No No 8 8 1 2
S:S:V833 S:S:Y825 11.36 0 No No 8 7 2 1
S:S:E837 S:S:Y825 14.59 18 No No 7 7 1 1
S:S:Y825 X:X:?1110 13.57 18 No Yes 7 0 1 0
S:S:E837 X:X:?1110 17.26 18 No Yes 7 0 1 0
S:S:G685 X:X:?1110 2.48 0 No Yes 6 0 1 0
S:S:I822 X:X:?1110 2.07 0 No Yes 8 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub0.00
Average Interaction Strength11.18
Average Nodes In Shell17.00
Average Hubs In Shell5.00
Average Links In Shell19.00
Average Links Mediated by Hubs In Shell14.00
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
7M3G C Ion Calcium-sensing CaS Homo sapiens - Ca; Ca; Tryptophan; Evocalcet; Etelcalcetide; PO4 - 2.5 2021-06-30 10.1038/s41586-021-03691-0

A 2D representation of the interactions of H43 in 7M3G
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:C661 R:R:F684 2.79 10 Yes Yes 7 8 2 1
R:R:C661 R:R:F688 2.79 10 Yes Yes 7 8 2 2
R:R:F684 R:R:S664 3.96 10 Yes No 8 6 1 2
R:R:E837 R:R:F668 9.33 10 Yes No 9 9 1 2
R:R:E767 R:R:Q681 5.1 0 No Yes 7 9 2 1
R:R:L773 R:R:Q681 2.66 10 No Yes 8 9 1 1
R:R:E837 R:R:Q681 3.82 10 Yes Yes 9 9 1 1
R:R:Q681 W:W:?901 12.52 10 Yes Yes 9 0 1 0
R:R:F684 R:R:F688 11.79 10 Yes Yes 8 8 1 2
R:R:F684 R:R:I841 13.82 10 Yes No 8 9 1 2
R:R:F684 W:W:?901 13.22 10 Yes Yes 8 0 1 0
R:R:F688 R:R:F814 7.5 10 Yes Yes 8 9 2 2
R:R:L773 W:W:?901 3 10 No Yes 8 0 1 0
R:R:G774 R:R:I777 3.53 0 No No 4 8 2 1
R:R:I777 W:W:?901 11.36 0 No Yes 8 0 1 0
R:R:T780 W:W:?901 6.4 0 No Yes 7 0 1 0
R:R:C781 W:W:?901 3.44 0 No Yes 7 0 1 0
R:R:F814 R:R:W818 6.01 10 Yes No 9 9 2 1
R:R:A840 R:R:W818 7.78 0 No No 9 9 2 1
R:R:W818 W:W:?901 23.07 0 No Yes 9 0 1 0
R:R:I822 R:R:P823 3.39 0 No No 7 9 1 2
R:R:I822 W:W:?901 4.13 0 No Yes 7 0 1 0
R:R:Y825 R:R:Y829 5.96 10 Yes No 9 6 1 2
R:R:V833 R:R:Y825 5.05 0 No Yes 6 9 2 1
R:R:E837 R:R:Y825 8.98 10 Yes Yes 9 9 1 1
R:R:Y825 W:W:?901 13.57 10 Yes Yes 9 0 1 0
R:R:E837 W:W:?901 5.75 10 Yes Yes 9 0 1 0
R:R:G685 W:W:?901 2.48 0 No Yes 8 0 1 0
R:R:G778 R:R:I777 1.76 0 No No 5 8 2 1
R:R:L770 R:R:L773 1.38 0 No No 3 8 2 1
R:R:I819 W:W:?901 1.03 0 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.33
Average Nodes In Shell27.00
Average Hubs In Shell8.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell26.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of H43 in 7M3G
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
S:S:C661 S:S:F684 2.79 8 No Yes 7 8 2 1
S:S:C661 S:S:S687 3.44 8 No No 7 6 2 2
S:S:C661 S:S:F688 2.79 8 No Yes 7 8 2 2
S:S:F684 S:S:S664 5.28 8 Yes No 8 6 1 2
S:S:E837 S:S:F668 8.16 8 No No 9 9 1 2
S:S:Q681 S:S:W742 3.29 8 No Yes 9 9 1 2
S:S:E767 S:S:Q681 5.1 8 No No 7 9 1 1
S:S:Q681 X:X:?901 14.45 8 No Yes 9 0 1 0
S:S:F684 S:S:S687 2.64 8 Yes No 8 6 1 2
S:S:F684 S:S:F688 7.5 8 Yes Yes 8 8 1 2
S:S:F684 S:S:I841 21.35 8 Yes No 8 9 1 2
S:S:F684 X:X:?901 15.86 8 Yes Yes 8 0 1 0
S:S:F688 S:S:F814 8.57 8 Yes Yes 8 9 2 2
S:S:Q735 S:S:V689 7.16 8 Yes No 9 7 2 2
S:S:T780 S:S:V689 4.76 8 No No 7 7 1 2
S:S:Q735 S:S:T780 2.83 8 Yes No 9 7 2 1
S:S:E767 X:X:?901 2.88 8 No Yes 7 0 1 0
S:S:I777 S:S:L773 4.28 8 No No 8 8 1 1
S:S:L773 X:X:?901 5.01 8 No Yes 8 0 1 0
S:S:I777 X:X:?901 7.23 8 No Yes 8 0 1 0
S:S:T780 X:X:?901 5.33 8 No Yes 7 0 1 0
S:S:F814 S:S:W818 6.01 8 Yes Yes 9 9 2 1
S:S:W818 S:S:Y825 3.86 8 Yes Yes 9 9 1 1
S:S:A840 S:S:W818 7.78 0 No Yes 9 9 2 1
S:S:W818 X:X:?901 16.48 8 Yes Yes 9 0 1 0
S:S:V836 S:S:Y825 5.05 0 No Yes 8 9 2 1
S:S:E837 S:S:Y825 12.35 8 No Yes 9 9 1 1
S:S:Y825 X:X:?901 3.39 8 Yes Yes 9 0 1 0
S:S:E837 X:X:?901 9.59 8 No Yes 9 0 1 0
S:S:V833 S:S:Y825 2.52 0 No Yes 6 9 2 1
S:S:G685 X:X:?901 2.48 0 No Yes 8 0 1 0
S:S:G778 S:S:I777 1.76 0 No No 5 8 2 1
S:S:L770 S:S:L773 1.38 0 No No 3 8 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub3.00
Average Interaction Strength8.27
Average Nodes In Shell26.00
Average Hubs In Shell8.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell26.00
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 Links9.75
Average Number Of Links With An Hub1.75
Average Interaction Strength10.38
Average Nodes In Shell22.50
Average Hubs In Shell6.25
Average Links In Shell26.50
Average Links Mediated by Hubs In Shell20.25

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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 🔍)