Code9AF
Namedimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
Identifierdimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
FormulaC33 H42 N4 O6
Molecular Weight590.71
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O)NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC
PubChem9960164
Formal Charge0
Total Atoms85
Total Chiral Atoms0
Total Bonds88
Total Aromatic Bonds12
Networks1
 missing image

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
5ZBH A Peptide Neuropeptide Y Y1 Homo sapiens BMS-193885 - - 3 2018-04-25 10.1038/s41586-018-0046-x

A 2D representation of the interactions of 9AF in 5ZBH
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:F173 R:R:P117 5.78 1 Yes No 5 6 1 2
R:R:C121 R:R:F173 5.59 0 No Yes 4 5 2 1
R:R:I124 R:R:W276 12.92 0 No Yes 7 8 1 2
L:L:?1 R:R:I124 13.48 1 Yes No 0 7 0 1
R:R:F173 R:R:F202 4.29 1 Yes Yes 5 5 1 2
R:R:F173 R:R:Y211 11.35 1 Yes Yes 5 6 1 2
L:L:?1 R:R:F173 10.83 1 Yes Yes 0 5 0 1
R:R:D200 R:R:R208 7.15 0 No Yes 4 4 1 2
L:L:?1 R:R:D200 6.03 1 Yes No 0 4 0 1
R:R:F202 R:R:R208 9.62 1 Yes Yes 5 4 2 2
R:R:F202 R:R:Y211 5.16 1 Yes Yes 5 6 2 2
R:R:D287 R:R:R208 8.34 1 Yes Yes 4 4 1 2
R:R:D287 R:R:T212 8.67 1 Yes No 4 5 1 1
L:L:?1 R:R:T212 9.01 1 Yes No 0 5 0 1
R:R:F221 R:R:Y220 7.22 0 No Yes 5 8 2 1
R:R:L224 R:R:Y220 5.86 0 No Yes 6 8 2 1
R:R:L277 R:R:Y220 4.69 0 No Yes 6 8 2 1
R:R:T280 R:R:Y220 4.99 1 No Yes 8 8 1 1
L:L:?1 R:R:Y220 5.86 1 Yes Yes 0 8 0 1
R:R:L279 R:R:N283 5.49 0 No No 7 5 2 1
L:L:?1 R:R:T280 11.47 1 Yes No 0 8 0 1
R:R:F282 R:R:F286 15 1 Yes Yes 5 4 1 2
R:R:F282 R:R:L301 6.09 1 Yes No 5 6 1 2
R:R:F282 R:R:F302 12.86 1 Yes No 5 5 1 1
L:L:?1 R:R:F282 10.15 1 Yes Yes 0 5 0 1
L:L:?1 R:R:N283 19.84 1 Yes No 0 5 0 1
R:R:F286 R:R:H298 9.05 0 Yes No 4 3 2 1
L:L:?1 R:R:D287 12.82 1 Yes Yes 0 4 0 1
R:R:H298 R:R:T295 10.95 0 No No 3 1 1 2
L:L:?1 R:R:H298 6.43 1 Yes No 0 3 0 1
L:L:?1 R:R:F302 11.5 1 Yes No 0 5 0 1
L:L:?1 R:R:A294 3.5 1 Yes No 0 1 0 1
R:R:D287 R:R:L209 2.71 1 Yes No 4 3 1 2
L:L:?1 R:R:T284 1.64 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.43
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell32.00
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 Links13.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.43
Average Nodes In Shell28.00
Average Hubs In Shell10.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell32.00

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 🔍)