CodeHOI
Name~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
Synonyms
Identifier~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
FormulaC31 H29 N3 O5
Molecular Weight523.579
SMILESCC(=O)Nc1ccc(cc1)OCc2cc(ccc2OC)[C@H]3Nc4cccc(c4C(=O)N3Cc5ccccc5)O
PubChem118685720
Formal Charge0
Total Atoms68
Total Chiral Atoms1
Total Bonds72
Total Aromatic Bonds24
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
7XW5 A Protein Glycoprotein hormone TSH Homo sapiens TSH ML109 Gs/Beta1/Gamma2 2.96 2022-08-24 10.1038/s41586-022-05173-3

A 2D representation of the interactions of HOI in 7XW5
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:D403 R:R:F405 8.36 0 No Yes 8 8 2 1
R:R:F405 R:R:K565 14.89 6 Yes No 8 7 1 2
R:R:F405 R:R:M572 3.73 6 Yes Yes 8 9 1 1
R:R:F405 W:W:?1 3.91 6 Yes Yes 8 0 1 0
R:R:T501 R:R:V502 3.17 0 Yes Yes 9 9 2 2
R:R:L570 R:R:T501 2.95 6 Yes Yes 9 9 1 2
R:R:T501 R:R:Y667 3.75 0 Yes Yes 9 9 2 2
R:R:V502 R:R:Y563 5.05 6 Yes Yes 9 9 2 2
R:R:P571 R:R:V502 3.53 6 No Yes 9 9 1 2
R:R:V502 R:R:Y582 3.79 6 Yes Yes 9 9 2 2
R:R:E506 R:R:L552 3.98 6 Yes No 8 7 2 2
R:R:E506 R:R:V586 8.56 6 Yes Yes 8 7 2 1
R:R:L552 R:R:V586 2.98 6 No Yes 7 7 2 1
R:R:P571 R:R:Y563 8.34 6 No Yes 9 9 1 2
R:R:I568 R:R:V566 3.07 6 Yes No 9 9 2 2
R:R:M572 R:R:V566 6.09 6 Yes No 9 9 1 2
R:R:I568 R:R:L570 5.71 6 Yes Yes 9 9 2 1
R:R:I568 R:R:L663 7.14 6 Yes Yes 9 9 2 2
R:R:L570 R:R:M572 4.24 6 Yes Yes 9 9 1 1
R:R:L570 R:R:L663 4.15 6 Yes Yes 9 9 1 2
R:R:L570 W:W:?1 13.32 6 Yes Yes 9 0 1 0
R:R:P571 W:W:?1 8.43 6 No Yes 9 0 1 0
R:R:M572 W:W:?1 15.42 6 Yes Yes 9 0 1 0
R:R:V586 R:R:Y582 5.05 6 Yes Yes 7 9 1 2
R:R:I583 R:R:I648 2.94 6 No Yes 7 6 1 1
R:R:I583 W:W:?1 7.33 6 No Yes 7 0 1 0
R:R:V586 W:W:?1 3.82 6 Yes Yes 7 0 1 0
R:R:A644 R:R:L587 4.73 6 No No 9 8 1 1
R:R:L587 W:W:?1 7.99 6 No Yes 8 0 1 0
R:R:I640 R:R:Y667 3.63 0 No Yes 9 9 1 2
R:R:I640 W:W:?1 7.33 0 No Yes 9 0 1 0
R:R:L662 R:R:Y643 5.86 0 No Yes 8 8 1 2
R:R:A644 W:W:?1 5.05 6 No Yes 9 0 1 0
R:R:A647 W:W:?1 6.07 0 No Yes 9 0 1 0
R:R:I648 W:W:?1 5.49 6 Yes Yes 6 0 1 0
R:R:P652 W:W:?1 3.16 0 No Yes 9 0 1 0
R:R:S659 R:R:V656 3.23 0 No No 9 7 1 2
R:R:S659 W:W:?1 5.78 0 No Yes 9 0 1 0
R:R:L662 W:W:?1 4.44 0 No Yes 8 0 1 0
R:R:L663 R:R:Y667 3.52 6 Yes Yes 9 9 2 2
R:R:L587 R:R:L645 2.77 6 No No 8 7 1 2
R:R:I648 R:R:V584 1.54 6 Yes No 6 5 1 2
R:R:I583 R:R:T574 1.52 6 No No 7 6 1 2
R:R:I648 R:R:T574 1.52 6 Yes No 6 6 1 2
R:R:I648 R:R:L649 1.43 6 Yes No 6 5 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub5.00
Average Interaction Strength6.97
Average Nodes In Shell33.00
Average Hubs In Shell15.00
Average Links In Shell45.00
Average Links Mediated by Hubs In Shell41.00
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
7XW6 A Protein Glycoprotein hormone TSH Homo sapiens M22 Fab ML109 Gs/Beta1/Gamma2 2.78 2022-08-17 10.1038/s41586-022-05173-3

A 2D representation of the interactions of HOI in 7XW6
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:M463 R:R:T501 3.01 6 Yes Yes 9 9 2 2
R:R:M463 R:R:Y667 8.38 6 Yes Yes 9 9 2 1
R:R:T501 R:R:Y466 19.97 6 Yes Yes 9 9 2 2
R:R:L570 R:R:Y466 3.52 6 Yes Yes 9 9 1 2
R:R:L663 R:R:Y466 5.86 6 No Yes 9 9 2 2
R:R:L570 R:R:T501 2.95 6 Yes Yes 9 9 1 2
R:R:T501 R:R:Y667 6.24 6 Yes Yes 9 9 2 1
R:R:E506 R:R:V502 4.28 0 Yes Yes 8 9 2 2
R:R:V502 R:R:Y563 7.57 6 Yes Yes 9 9 2 2
R:R:P571 R:R:V502 3.53 6 No Yes 9 9 1 2
R:R:S505 R:R:Y667 6.36 0 No Yes 9 9 2 1
R:R:E506 R:R:V586 8.56 0 Yes No 8 7 2 1
R:R:P571 R:R:Y563 6.95 6 No Yes 9 9 1 2
R:R:I568 R:R:V566 3.07 6 Yes No 9 9 2 2
R:R:M572 R:R:V566 9.13 6 No No 9 9 1 2
R:R:V566 R:R:V656 3.21 0 No No 9 7 2 1
R:R:I568 R:R:L570 5.71 6 Yes Yes 9 9 2 1
R:R:I568 R:R:L663 7.14 6 Yes No 9 9 2 2
R:R:L570 R:R:M572 4.24 6 Yes No 9 9 1 1
R:R:L570 R:R:L663 4.15 6 Yes No 9 9 1 2
R:R:L570 W:W:?1 12.43 6 Yes Yes 9 0 1 0
R:R:P571 W:W:?1 15.8 6 No Yes 9 0 1 0
R:R:M572 W:W:?1 14.51 6 No Yes 9 0 1 0
R:R:L580 R:R:T574 4.42 6 No No 4 6 2 2
R:R:I648 R:R:T574 4.56 6 Yes No 6 6 1 2
R:R:I648 R:R:L580 2.85 6 Yes No 6 4 1 2
R:R:I583 R:R:L587 2.85 6 No No 7 8 1 2
R:R:I583 R:R:I648 4.42 6 No Yes 7 6 1 1
R:R:I583 W:W:?1 9.16 6 No Yes 7 0 1 0
R:R:V586 W:W:?1 5.74 0 No Yes 7 0 1 0
R:R:A644 R:R:L587 4.73 0 No No 9 8 1 2
R:R:I640 R:R:Y667 4.84 6 No Yes 9 9 1 1
R:R:I640 W:W:?1 7.33 6 No Yes 9 0 1 0
R:R:I654 R:R:Y643 16.92 6 No Yes 9 8 2 2
R:R:L662 R:R:Y643 3.52 6 No Yes 8 8 1 2
R:R:A644 W:W:?1 3.03 0 No Yes 9 0 1 0
R:R:A647 W:W:?1 6.07 0 No Yes 9 0 1 0
R:R:I648 W:W:?1 3.66 6 Yes Yes 6 0 1 0
R:R:P652 W:W:?1 3.16 0 No Yes 9 0 1 0
R:R:I654 R:R:L662 2.85 6 No No 9 8 2 1
R:R:V656 W:W:?1 5.74 0 No Yes 7 0 1 0
R:R:S659 W:W:?1 9.63 0 No Yes 9 0 1 0
R:R:L662 W:W:?1 4.44 6 No Yes 8 0 1 0
R:R:P668 R:R:Y667 4.17 0 No Yes 9 9 2 1
R:R:Y667 W:W:?1 3.01 6 Yes Yes 9 0 1 0
R:R:K651 R:R:P652 1.67 0 No No 4 9 2 1
R:R:I648 R:R:V584 1.54 6 Yes No 6 5 1 2
R:R:I648 R:R:L649 1.43 6 Yes No 6 5 1 2
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub3.00
Average Interaction Strength7.41
Average Nodes In Shell34.00
Average Hubs In Shell12.00
Average Links In Shell48.00
Average Links Mediated by Hubs In Shell41.00
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 Links14.00
Average Number Of Links With An Hub4.00
Average Interaction Strength7.19
Average Nodes In Shell33.50
Average Hubs In Shell13.50
Average Links In Shell46.50
Average Links Mediated by Hubs In Shell41.00

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 🔍)