Code8ES
NameN-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
Synonyms
Identifier~{N}-[2-ethyl-4-oxidanylidene-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-~{N}-(phenylmethyl)thiophene-2-carboxamide
FormulaC36 H29 N7 O2 S
Molecular Weight623.726
SMILESCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7
PubChem15780052
Formal Charge0
Total Atoms75
Total Chiral Atoms0
Total Bonds81
Total Aromatic Bonds34
Networks2
 missing image

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
5UNF A Peptide Angiotensin AT2 Homo sapiens PubChem 15780052 - - 2.8 2017-04-05 10.1038/nature22035

A 2D representation of the interactions of 8ES in 5UNF
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:H43 R:R:Y104 8.71 0 No Yes 3 5 2 1
R:R:I47 R:R:P48 3.39 1 Yes No 5 6 2 2
R:R:I47 R:R:Y51 3.63 1 Yes Yes 5 7 2 1
R:R:I47 R:R:Y104 16.92 1 Yes Yes 5 5 2 1
R:R:P48 R:R:Y104 5.56 1 No Yes 6 5 2 1
R:R:L97 R:R:Y51 4.69 0 No Yes 8 7 2 1
R:R:L305 R:R:Y51 5.86 0 No Yes 5 7 2 1
L:L:?1 R:R:Y51 4.4 1 Yes Yes 0 7 0 1
R:R:F308 R:R:L93 4.87 1 Yes No 7 7 1 2
R:R:T96 R:R:W100 9.7 0 No Yes 7 7 2 1
R:R:F308 R:R:L97 17.05 1 Yes No 7 8 1 2
R:R:W100 R:R:W110 3.75 1 Yes Yes 7 9 1 2
R:R:L124 R:R:W100 10.25 1 No Yes 6 7 1 1
R:R:F308 R:R:W100 4.01 1 Yes Yes 7 7 1 1
L:L:?1 R:R:W100 15.28 1 Yes Yes 0 7 0 1
R:R:Y103 R:R:Y108 11.91 1 Yes No 5 5 1 2
R:R:W110 R:R:Y103 10.61 1 Yes Yes 9 5 2 1
R:R:C195 R:R:Y103 4.03 1 No Yes 9 5 2 1
L:L:?1 R:R:Y103 5.66 1 Yes Yes 0 5 0 1
R:R:Y104 R:R:Y108 7.94 1 Yes No 5 5 1 2
L:L:?1 R:R:Y104 3.14 1 Yes Yes 0 5 0 1
R:R:C195 R:R:W110 11.75 1 No Yes 9 9 2 2
R:R:S122 R:R:T178 3.2 0 No No 6 5 2 1
L:L:?1 R:R:L124 12.62 1 Yes No 0 6 0 1
R:R:S175 R:R:T125 3.2 0 No No 6 4 2 1
R:R:T125 R:R:T178 9.42 1 No No 4 5 1 1
L:L:?1 R:R:T125 11.07 1 Yes No 0 4 0 1
R:R:F129 R:R:M128 6.22 1 Yes No 7 7 1 1
R:R:M128 R:R:W269 4.65 1 No Yes 7 9 1 2
L:L:?1 R:R:M128 11.38 1 Yes No 0 7 0 1
R:R:F129 R:R:F133 9.65 1 Yes No 7 6 1 2
R:R:F129 R:R:S174 10.57 1 Yes No 7 5 1 2
R:R:F129 R:R:L218 7.31 1 Yes No 7 4 1 2
L:L:?1 R:R:F129 3.27 1 Yes Yes 0 7 0 1
R:R:L218 R:R:S174 4.5 1 No No 4 5 2 2
L:L:?1 R:R:T178 6.33 1 Yes No 0 5 0 1
R:R:F181 R:R:M197 6.22 1 Yes Yes 4 4 2 1
R:R:F181 R:R:F199 7.5 1 Yes Yes 4 4 2 2
R:R:M197 R:R:R182 7.44 1 Yes No 4 5 1 1
L:L:?1 R:R:R182 20.86 1 Yes No 0 5 0 1
R:R:F199 R:R:M197 11.2 1 Yes Yes 4 4 2 1
L:L:?1 R:R:M197 3.03 1 Yes Yes 0 4 0 1
L:L:?1 R:R:M214 4.55 1 Yes No 0 4 0 1
R:R:K215 R:R:T276 4.5 0 No Yes 4 6 1 2
L:L:?1 R:R:K215 14.37 1 Yes No 0 4 0 1
R:R:H273 R:R:W269 5.29 0 Yes Yes 8 9 2 2
R:R:F272 R:R:H273 10.18 1 Yes Yes 6 8 1 2
R:R:F272 R:R:T276 9.08 1 Yes Yes 6 6 1 2
R:R:F272 R:R:I304 3.77 1 Yes No 6 5 1 1
L:L:?1 R:R:F272 9.15 1 Yes Yes 0 6 0 1
R:R:I304 R:R:L300 7.14 1 No No 5 4 1 2
L:L:?1 R:R:I304 13.78 1 Yes No 0 5 0 1
L:L:?1 R:R:F308 11.76 1 Yes Yes 0 7 0 1
L:L:?1 R:R:G121 1.84 1 Yes No 0 5 0 1
R:R:M214 R:R:P177 1.68 0 No No 4 8 1 2
StatisticsValue
Average Number Of Links17.00
Average Number Of Links With An Hub8.00
Average Interaction Strength8.97
Average Nodes In Shell40.00
Average Hubs In Shell16.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell49.00
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
5UNG A Peptide Angiotensin AT2 Homo sapiens PubChem 15780052 - - 2.8 2017-04-05 10.1038/nature22035

A 2D representation of the interactions of 8ES in 5UNG
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:D45 R:R:K42 4.15 1 No No 2 2 2 2
R:R:K42 R:R:Y104 9.55 1 No Yes 2 5 2 1
R:R:D45 R:R:P48 3.22 1 No Yes 2 6 2 2
R:R:D45 R:R:Y104 5.75 1 No Yes 2 5 2 1
R:R:I47 R:R:P48 3.39 1 Yes Yes 5 6 2 2
R:R:I47 R:R:Y51 4.84 1 Yes Yes 5 7 2 1
R:R:I47 R:R:Y104 20.55 1 Yes Yes 5 5 2 1
R:R:P48 R:R:Y104 4.17 1 Yes Yes 6 5 2 1
R:R:L97 R:R:Y51 4.69 0 No Yes 8 7 2 1
R:R:L305 R:R:Y51 5.86 0 No Yes 5 7 2 1
L:L:?1 R:R:Y51 4.4 1 Yes Yes 0 7 0 1
R:R:F308 R:R:L93 3.65 1 Yes No 7 7 1 2
R:R:T96 R:R:W100 9.7 0 No Yes 7 7 2 1
R:R:F308 R:R:L97 18.27 1 Yes No 7 8 1 2
R:R:W100 R:R:W110 3.75 1 Yes Yes 7 9 1 2
R:R:L124 R:R:W100 9.11 1 No Yes 6 7 1 1
R:R:F308 R:R:W100 4.01 1 Yes Yes 7 7 1 1
L:L:?1 R:R:W100 17.11 1 Yes Yes 0 7 0 1
R:R:Y103 R:R:Y108 5.96 0 No No 5 5 1 2
R:R:W110 R:R:Y103 10.61 1 Yes No 9 5 2 1
L:L:?1 R:R:Y103 4.4 1 Yes No 0 5 0 1
R:R:Y104 R:R:Y108 5.96 1 Yes No 5 5 1 2
L:L:?1 R:R:Y104 3.77 1 Yes Yes 0 5 0 1
R:R:S122 R:R:T178 3.2 0 No No 6 5 2 1
L:L:?1 R:R:L124 12.62 1 Yes No 0 6 0 1
R:R:S175 R:R:T125 3.2 0 No No 6 4 2 1
R:R:T125 R:R:T178 10.99 1 No No 4 5 1 1
L:L:?1 R:R:T125 12.65 1 Yes No 0 4 0 1
R:R:F129 R:R:M128 7.46 1 Yes Yes 7 7 2 1
R:R:I132 R:R:M128 4.37 1 Yes Yes 8 7 2 1
R:R:M128 R:R:W269 4.65 1 Yes Yes 7 9 1 2
L:L:?1 R:R:M128 10.62 1 Yes Yes 0 7 0 1
R:R:I132 R:R:W269 3.52 1 Yes Yes 8 9 2 2
L:L:?1 R:R:T178 6.33 1 Yes No 0 5 0 1
R:R:F181 R:R:M197 4.98 1 Yes Yes 4 4 2 1
R:R:F181 R:R:F199 13.93 1 Yes Yes 4 4 2 2
R:R:M197 R:R:R182 9.93 1 Yes No 4 5 1 1
L:L:?1 R:R:R182 18.9 1 Yes No 0 5 0 1
R:R:F199 R:R:M197 12.44 1 Yes Yes 4 4 2 1
L:L:?1 R:R:M197 3.03 1 Yes Yes 0 4 0 1
R:R:K215 R:R:T276 3 0 No No 4 6 1 2
L:L:?1 R:R:K215 16.64 1 Yes No 0 4 0 1
R:R:H273 R:R:W269 6.35 0 Yes Yes 8 9 2 2
R:R:F272 R:R:H273 7.92 0 No Yes 6 8 1 2
R:R:F272 R:R:T276 9.08 0 No No 6 6 1 2
L:L:?1 R:R:F272 7.84 1 Yes No 0 6 0 1
L:L:?1 R:R:I304 14.55 1 Yes No 0 5 0 1
L:L:?1 R:R:F308 12.42 1 Yes Yes 0 7 0 1
R:R:I304 R:R:L300 2.85 0 No No 5 4 1 2
L:L:?1 R:R:G121 1.84 1 Yes No 0 5 0 1
StatisticsValue
Average Number Of Links15.00
Average Number Of Links With An Hub6.00
Average Interaction Strength9.81
Average Nodes In Shell36.00
Average Hubs In Shell16.00
Average Links In Shell50.00
Average Links Mediated by Hubs In Shell42.00
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 Links16.00
Average Number Of Links With An Hub7.00
Average Interaction Strength9.39
Average Nodes In Shell38.00
Average Hubs In Shell16.00
Average Links In Shell52.50
Average Links Mediated by Hubs In Shell45.50

missing image


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 🔍)