CodeD2U
Name(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
Synonyms
Identifier(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
FormulaC36 H35 N3 O4
Molecular Weight573.681
SMILESCc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
PubChem5311192
Formal Charge0
Total Atoms78
Total Chiral Atoms2
Total Bonds82
Total Aromatic Bonds28
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
6K1Q A Peptide Endothelin ETB Homo sapiens IRL2500 - - 2.7 2019-07-17 10.1038/s42003-019-0482-7

A 2D representation of the interactions of D2U in 6K1Q
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:D147 R:R:L143 4.07 1 No Yes 9 9 1 2
R:R:L143 R:R:T188 5.9 1 Yes No 9 9 2 2
R:R:D147 R:R:T188 5.78 1 No No 9 9 1 2
L:L:?1 R:R:D147 7.21 1 Yes No 0 9 0 1
R:R:D154 R:R:H150 12.61 1 Yes Yes 6 8 2 1
R:R:H150 R:R:I155 5.3 1 Yes No 8 7 1 2
R:R:H150 R:R:Q181 3.71 1 Yes Yes 8 6 1 1
R:R:H150 R:R:S184 4.18 1 Yes No 8 8 1 1
L:L:?1 R:R:H150 20.48 1 Yes Yes 0 8 0 1
R:R:I151 R:R:S379 6.19 0 No No 6 9 2 1
R:R:D154 R:R:V177 7.3 1 Yes No 6 5 2 1
R:R:D154 R:R:Q181 7.83 1 Yes Yes 6 6 2 1
R:R:N158 R:R:Q181 5.28 1 No Yes 7 6 1 1
L:L:?1 R:R:N158 7.95 1 Yes No 0 7 0 1
R:R:K161 R:R:W167 6.96 0 No Yes 5 9 1 2
L:L:?1 R:R:K161 12.93 1 Yes No 0 5 0 1
R:R:Q181 R:R:V177 5.73 1 Yes No 6 5 1 1
L:L:?1 R:R:V177 4.32 1 Yes No 0 5 0 1
R:R:E236 R:R:P178 6.29 1 Yes No 5 5 2 1
R:R:F240 R:R:P178 15.89 1 Yes No 5 5 2 1
L:L:?1 R:R:P178 4.76 1 Yes No 0 5 0 1
L:L:?1 R:R:Q181 24.42 1 Yes Yes 0 6 0 1
R:R:E236 R:R:K182 9.45 1 Yes No 5 4 2 1
R:R:K182 R:R:L277 5.64 1 No Yes 4 6 1 1
L:L:?1 R:R:K182 9.53 1 Yes No 0 4 0 1
L:L:?1 R:R:S184 4.35 1 Yes No 0 8 0 1
R:R:V185 R:R:W336 7.36 1 No Yes 7 8 1 1
L:L:?1 R:R:V185 7.91 1 Yes No 0 7 0 1
R:R:E236 R:R:F240 8.16 1 Yes Yes 5 5 2 2
R:R:E236 R:R:K273 9.45 1 Yes No 5 7 2 2
R:R:K273 R:R:L277 4.23 1 No Yes 7 6 2 1
L:L:?1 R:R:L277 6.01 1 Yes Yes 0 6 0 1
R:R:F332 R:R:W336 11.02 1 Yes Yes 9 8 2 1
R:R:F332 R:R:N378 6.04 1 Yes Yes 9 9 2 1
R:R:C335 R:R:N378 9.45 0 No Yes 8 9 2 1
R:R:H340 R:R:W336 7.41 0 No Yes 8 8 2 1
R:R:A375 R:R:W336 7.78 0 No Yes 8 8 2 1
R:R:N378 R:R:W336 6.78 1 Yes Yes 9 8 1 1
L:L:?1 R:R:W336 17.04 1 Yes Yes 0 8 0 1
R:R:L339 R:R:R343 7.29 1 Yes No 6 6 2 1
R:R:D368 R:R:L339 4.07 1 No Yes 4 6 2 2
R:R:D368 R:R:R343 14.29 1 No No 4 6 2 1
L:L:?1 R:R:R343 7.04 1 Yes No 0 6 0 1
L:L:?1 R:R:N378 3.98 1 Yes Yes 0 9 0 1
L:L:?1 R:R:S379 4.35 1 Yes No 0 9 0 1
R:R:L277 R:R:Y281 3.52 1 Yes No 6 6 1 2
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.49
Average Nodes In Shell32.00
Average Hubs In Shell13.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell43.00
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 Links15.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.49
Average Nodes In Shell32.00
Average Hubs In Shell13.00
Average Links In Shell46.00
Average Links Mediated by Hubs In Shell43.00

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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 🔍)